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%%% -*-BibTeX-*-
%%% ====================================================================
%%%  BibTeX-file{
%%%     author          = "Nelson H. F. Beebe",
%%%     version         = "1.07",
%%%     date            = "13 April 2022",
%%%     time            = "10:19:42 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        = "31025 15910 61592 618212",
%%%     email           = "beebe at math.utah.edu, beebe at acm.org,
%%%                        beebe at computer.org (Internet)",
%%%     codetable       = "ISO/ASCII",
%%%     keywords        = "bibliography; BibTeX; Journal of Computational
%%%                        Chemistry",
%%%     license         = "public domain",
%%%     supported       = "yes",
%%%     docstring       = "This is a COMPLETE bibliography of the
%%%                        journal Journal of Computational Chemistry
%%%                        (CODEN JCCHDD, ISSN 0192-8651 (print),
%%%                        1096-987X (electronic)) which began with
%%%                        volume 1, number 1, in Spring 1980.  The
%%%                        journal is published by Wiley.
%%%
%%%                        This file covers 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 1.07, the COMPLETE year coverage
%%%                        looked like this:
%%%
%%%                             2019 (   1)    2021 ( 240)
%%%                             2020 ( 301)    2022 (  86)
%%%
%%%                             Article:        628
%%%
%%%                             Total entries:  628
%%%
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%%%                        as name:year:abbrev, where name is the
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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.
%%%
%%%                        The checksum field above contains a CRC-16
%%%                        checksum as the first value, followed by the
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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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 December 2019",
}

@Article{Patel:2020:PPL,
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 January 2020",
}

@Article{Saito:2020:SIMa,
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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",
  note =         "See comment \cite{Casanova-Paez:2021:GDH}.",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  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,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 April 2020",
}

@Article{Anonymous:2020:CIVw,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 19",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "19",
  pages =        "C1",
  day =          "15",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25947",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 June 2020",
}

@Article{Anonymous:2020:IIs,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "19",
  pages =        "1735--1739",
  day =          "15",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25948",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 June 2020",
}

@Article{Su:2020:IHH,
  author =       "Jun Su and Tao Zhu and Thierry Pauport{\'e} and Ilaria
                 Ciofini and Fr{\'e}d{\'e}ric Labat",
  title =        "Improving the heterointerface in hybrid
                 organic-inorganic perovskite solar cells by surface
                 engineering: Insights from periodic hybrid density
                 functional theory calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "19",
  pages =        "1740--1747",
  day =          "15",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26215",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 April 2020",
}

@Article{Nhat:2020:EBM,
  author =       "Pham Vu Nhat and Nguyen Thanh Si and Nguyen Thi Thu
                 Tram and Long Van Duong and Minh Tho Nguyen",
  title =        "Elucidating the binding mechanism of thione-containing
                 mercaptopurine and thioguanine drugs to small gold
                 clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "19",
  pages =        "1748--1758",
  day =          "15",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26216",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 May 2020",
}

@Article{Nishimura:2020:HPD,
  author =       "Yoshifumi Nishimura and Hiromi Nakai",
  title =        "Hierarchical parallelization of divide-and-conquer
                 density functional tight-binding molecular dynamics and
                 metadynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "19",
  pages =        "1759--1772",
  day =          "15",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26217",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 May 2020",
}

@Article{Peng:2020:APR,
  author =       "Cheng Peng and Jinan Wang and Zhijian Xu and Tingting
                 Cai and Weiliang Zhu",
  title =        "Accurate prediction of relative binding affinities of
                 a series of {HIV-1} protease inhibitors using
                 semi-empirical quantum mechanical charge",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "19",
  pages =        "1773--1780",
  day =          "15",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26218",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 April 2020",
}

@Article{Ehlert:2020:PPP,
  author =       "Christopher Ehlert and Tillmann Klamroth",
  title =        "{PSIXAS}: a {Psi4} plugin for efficient simulations of
                 {X}-ray absorption spectra based on the
                 transition-potential and {$ \Delta $}-{Kohn--Sham}
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "19",
  pages =        "1781--1789",
  day =          "15",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26219",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 May 2020",
}

@Article{Mandal:2020:ECF,
  author =       "Sagarmoy Mandal and Nisanth N. Nair",
  title =        "Efficient computation of free energy surfaces of
                 chemical reactions using ab initio molecular dynamics
                 with hybrid functionals and plane waves",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "19",
  pages =        "1790--1797",
  day =          "15",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26222",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 May 2020",
}

@Article{Anonymous:2020:CIVx,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 20",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "20",
  pages =        "C1",
  day =          "30",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25951",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 June 2020",
}

@Article{Anonymous:2020:IIt,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "20",
  pages =        "1799--1803",
  day =          "30",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25952",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 June 2020",
}

@Article{Tanida:2020:AFE,
  author =       "Yoshiaki Tanida and Azuma Matsuura",
  title =        "Alchemical free energy calculations via metadynamics:
                 Application to the theophylline-{RNA} aptamer complex",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "20",
  pages =        "1804--1819",
  day =          "30",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26221",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 May 2020",
}

@Article{Malik:2020:HWS,
  author =       "Aijaz Ahmad Malik and Chuleeporn Phanus-umporn and
                 Nalini Schaduangrat and Watshara Shoombuatong and
                 Chartchalerm Isarankura-Na-Ayudhya and Chanin
                 Nantasenamat",
  title =        "{HCVpred}: a web server for predicting the bioactivity
                 of hepatitis {C} virus {NS5B} inhibitors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "20",
  pages =        "1820--1834",
  day =          "30",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26223",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 May 2020",
}

@Article{Raucci:2020:EDB,
  author =       "Umberto Raucci and Maria Gabriella Chiariello and
                 Federico Coppola and Fulvio Perrella and Marika
                 Savarese and Ilaria Ciofini and Nadia Rega",
  title =        "An electron density based analysis to establish the
                 electronic adiabaticity of proton coupled electron
                 transfer reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "20",
  pages =        "1835--1841",
  day =          "30",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26224",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 June 2020",
}

@Article{Rolfes:2020:AES,
  author =       "Julian D. Rolfes and Frank Neese and Dimitrios A.
                 Pantazis",
  title =        "All-electron scalar relativistic basis sets for the
                 elements {Rb--Xe}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "20",
  pages =        "1842--1849",
  day =          "30",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26355",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 June 2020",
}

@Article{Yadav:2020:THN,
  author =       "Sushma Yadav and Amalendu Chandra",
  title =        "Transport of hydrated nitrate and nitrite ions through
                 graphene nanopores in aqueous medium",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "20",
  pages =        "1850--1858",
  day =          "30",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26356",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 June 2020",
}

@Article{Ma:2020:PPP,
  author =       "He Ma and Wennie Wang and Siyoung Kim and Man-Hin
                 Cheng and Marco Govoni and Giulia Galli",
  title =        "{PyCDFT}: a {Python} package for constrained density
                 functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "20",
  pages =        "1859--1867",
  day =          "30",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26354",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib;
                 http://www.math.utah.edu/pub/tex/bib/python.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 June 2020",
}

@Article{Anonymous:2020:CIVy,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 21",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "21",
  pages =        "C1",
  day =          "5",
  month =        aug,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25955",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 June 2020",
}

@Article{Anonymous:2020:IIu,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "21",
  pages =        "1869--1873",
  day =          "5",
  month =        aug,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25956",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 June 2020",
}

@Article{Stsiapura:2020:SEE,
  author =       "Vitali I. Stsiapura",
  title =        "Solvent effect on excited state potential energy
                 surfaces of {Thioflavin T}. {Qualitatively} different
                 results by {TDDFT} and {SA-2-CASSCF} methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "21",
  pages =        "1874--1884",
  day =          "5",
  month =        aug,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26358",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 June 2020",
}

@Article{Zeng:2020:SNS,
  author =       "Lu Zeng and Ping-Ji Deng and Jie Bi and Ben-Chao Zhu",
  title =        "Searching new structures of beryllium-doped in
                 small-sized magnesium clusters: Be$_2$ {Mg$_n^Q$} (Q =
                 0, -1; n = 1-11) clusters {DFT} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "21",
  pages =        "1885--1897",
  day =          "5",
  month =        aug,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26359",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 June 2020",
}

@Article{Tosso:2020:CES,
  author =       "Rodrigo D. Tosso and Oscar Parravicini and M. Natalia
                 C. Zarycz and Emilio Angelina and Marcela Vettorazzi
                 and N{\'e}lida Peruchena and Sebasti{\'a}n Andujar and
                 Ricardo D. Enriz",
  title =        "Conformational and electronic study of dopamine
                 interacting with the {D$_2$} dopamine receptor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "21",
  pages =        "1898--1911",
  day =          "5",
  month =        aug,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26361",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 June 2020",
}

@Article{Alipour:2020:ABS,
  author =       "Mojtaba Alipour and Kimia Kargar",
  title =        "Anionic behavior and single-molecule crystal in
                 fullerene confinements: a contribution from {DFT}
                 energy decomposition and cooperativity analyses",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "21",
  pages =        "1912--1920",
  day =          "5",
  month =        aug,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26362",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 June 2020",
}

@Article{Badalov:2020:PPG,
  author =       "Sabuhi V. Badalov and Ren{\'e} Wilhelm and Wolf G.
                 Schmidt",
  title =        "Photocatalytic properties of graphene-supported
                 titania clusters from density-functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "21",
  pages =        "1921--1930",
  day =          "5",
  month =        aug,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26363",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 June 2020",
}

@Article{Nelson:2020:LLO,
  author =       "Ryky Nelson and Christina Ertural and Janine George
                 and Volker L. Deringer and Geoffroy Hautier and Richard
                 Dronskowski",
  title =        "{LOBSTER}: Local orbital projections, atomic charges,
                 and chemical-bonding analysis from
                 projector-augmented-wave-based density-functional
                 theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "21",
  pages =        "1931--1940",
  day =          "5",
  month =        aug,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26353",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:02 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 June 2020",
}

@Article{Anonymous:2020:CIVz,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 22",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "22",
  pages =        "C1",
  day =          "15",
  month =        aug,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25959",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 July 2020",
}

@Article{Anonymous:2020:IIv,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "22",
  pages =        "1941--1945",
  day =          "15",
  month =        aug,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25960",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 July 2020",
}

@Article{Pecoraro:2020:SEP,
  author =       "Adriana Pecoraro and Eduardo Schiavo and Pasqualino
                 Maddalena and Ana B. Mu{\~n}oz-Garc{\'\i}a and Michele
                 Pavone",
  title =        "Structural and electronic properties of defective
                 {$2$D} transition metal dichalcogenide
                 heterostructures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "22",
  pages =        "1946--1955",
  day =          "15",
  month =        aug,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26364",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 June 2020",
}

@Article{Hidalgo-Rosa:2020:SME,
  author =       "Yoan Hidalgo-Rosa and Manuel A. Treto-Su{\'a}rez and
                 Eduardo Schott and Ximena Zarate and Day{\'a}n
                 P{\'a}ez-Hern{\'a}ndez",
  title =        "Sensing mechanism elucidation of a europium({III})
                 metal-organic framework selective to aniline: a
                 theoretical insight by means of multiconfigurational
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "22",
  pages =        "1956--1964",
  day =          "15",
  month =        aug,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26365",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 June 2020",
}

@Article{Vilela:2020:PDZ,
  author =       "Edda B. Vilela and Henrique A. Fernandes and F{\'a}bio
                 L. Paranhos Costa and Paulo F. Gomes",
  title =        "Phase diagrams of the {Ziff--Gulari--Barshad} model on
                 random networks",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "22",
  pages =        "1965--1972",
  day =          "15",
  month =        aug,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26366",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 June 2020",
}

@Article{Hirakawa:2020:BME,
  author =       "Teruo Hirakawa and David R. Bowler and Tsuyoshi
                 Miyazaki and Yoshitada Morikawa and Lionel A.
                 Truflandier",
  title =        "Blue moon ensemble simulation of aquation free energy
                 profiles applied to mono and bifunctional platinum
                 anticancer drugs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "22",
  pages =        "1973--1984",
  day =          "15",
  month =        aug,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26367",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 June 2020",
}

@Article{Sikorska:2020:MLJ,
  author =       "Celina Sikorska and Nicola Gaston",
  title =        "Modified {Lennard-Jones} potentials for nanoscale
                 atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "22",
  pages =        "1985--2000",
  day =          "15",
  month =        aug,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26368",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 June 2020",
}

@Article{Orjan:2020:CDG,
  author =       "Erik M. Orj{\'a}n and Andr{\'a}s B. Nacsa and
                 G{\'a}bor Czak{\'o}",
  title =        "Conformers of dehydrogenated glycine isomers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "22",
  pages =        "2001--2014",
  day =          "15",
  month =        aug,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26375",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 June 2020",
}

@Article{Anonymous:2020:CIVba,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 23",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "23",
  pages =        "C1",
  day =          "5",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25963",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 July 2020",
}

@Article{Anonymous:2020:IIw,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "23",
  pages =        "2017--2021",
  day =          "5",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25964",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 July 2020",
}

@Article{Mancera:2020:DAR,
  author =       "Jennifer Paola Hern{\'a}ndez Mancera and Francisco
                 N{\'u}{\~n}ez-Zarur and Soledad Guti{\'e}rrez-Oliva and
                 Alejandro Toro-Labb{\'e} and Ricardo Vivas-Reyes",
  title =        "{Diels--Alder} reaction mechanisms of substituted
                 chiral anthracene: a theoretical study based on the
                 reaction force and reaction electronic flux",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "23",
  pages =        "2022--2032",
  day =          "5",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26360",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 June 2020",
}

@Article{Fregoni:2020:PSC,
  author =       "Jacopo Fregoni and Stefano Corni and Maurizio Persico
                 and Giovanni Granucci",
  title =        "Photochemistry in the strong coupling regime: a
                 trajectory surface hopping scheme",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "23",
  pages =        "2033--2044",
  day =          "5",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26369",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 July 2020",
}

@Article{Madabeni:2020:CMB,
  author =       "Andrea Madabeni and Marco {Dalla Tiezza} and
                 Folorunsho Bright Omage and Pablo Andrei Nogara and
                 Marco Bortoli and Jo{\~a}o Batista Teixeira Rocha and
                 Laura Orian",
  title =        "Chalcogen-mercury bond formation and disruption in
                 model {Rabenstein}'s reactions: a computational
                 analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "23",
  pages =        "2045--2054",
  day =          "5",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26371",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 July 2020",
}

@Article{Pech:2020:QCT,
  author =       "Cecilia Gomez Pech and Pi A. B. Haase and
                 Dumitru-Claudiu Sergentu and Anastasia Borschevsky and
                 Julien Pilm{\'e} and Nicolas Galland and R{\'e}mi
                 Maurice",
  title =        "Quantum chemical topology at the spin-orbit
                 configuration interaction level: Application to
                 astatine compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "23",
  pages =        "2055--2065",
  day =          "5",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26373",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 July 2020",
}

@Article{Waldrop:2020:ICC,
  author =       "Jonathan M. Waldrop and Konrad Patkowski",
  title =        "Interactions of {CO$_2$} with cluster models of
                 metal-organic frameworks",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "23",
  pages =        "2066--2083",
  day =          "5",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26377",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 July 2020",
}

@Article{PhD:2020:SSS,
  author =       "Sergey S. Akimenko PhD and Galina D. Anisimova and
                 Anastasiya I. Fadeeva and Vasiliy F. Fefelov PhD and
                 Vitaliy A. Gorbunov PhD and Tatyana R. Kayumova and
                 Alexander V. Myshlyavtsev Prof and Marta D.
                 Myshlyavtseva Prof and Pavel V. Stishenko PhD",
  title =        "{SuSMoST}: Surface Science Modeling and Simulation
                 Toolkit",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "23",
  pages =        "2084--2097",
  day =          "5",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26370",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 July 2020",
}

@Article{Anonymous:2020:CIVbb,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 24",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "24",
  pages =        "C1",
  day =          "15",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25967",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 July 2020",
}

@Article{Anonymous:2020:IIx,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "24",
  pages =        "2099--2103",
  day =          "15",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25968",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 July 2020",
}

@Article{Bayati:2020:HPT,
  author =       "Mahsa Bayati and Miriam Leeser and Jaydeep P.
                 Bardhan",
  title =        "High-performance transformation of protein structure
                 representation from internal to {Cartesian}
                 coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "24",
  pages =        "2104--2114",
  day =          "15",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26372",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 July 2020",
}

@Article{Ding:2020:EEP,
  author =       "Chen Ding and Jingwei Weng and Tonghao Shen and Xin
                 Xu",
  title =        "The enhanced extended phenomenological kinetics method
                 to deal with timescale disparity problem among
                 different reaction pathways",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "24",
  pages =        "2115--2123",
  day =          "15",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26374",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 July 2020",
}

@Article{Hoffmann:2020:PEE,
  author =       "Guillaume Hoffmann and Muhammet Balcilar and Vincent
                 Tognetti and Pierre H{\'e}roux and Beno{\^\i}t
                 Ga{\"u}z{\`e}re and S{\'e}bastien Adam and Laurent
                 Joubert",
  title =        "Predicting experimental electrophilicities from
                 quantum and topological descriptors: a machine learning
                 approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "24",
  pages =        "2124--2136",
  day =          "15",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26376",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 July 2020",
}

@Article{Spotte-Smith:2020:ADA,
  author =       "Evan Walter Clark Spotte-Smith and Peiyuan Yu and
                 Samuel M. Blau and Ravi S. Prasher and Anubhav Jain",
  title =        "Aqueous {Diels--Alder} reactions for thermochemical
                 storage and heat transfer fluids identified using
                 density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "24",
  pages =        "2137--2150",
  day =          "15",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26378",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 July 2020",
}

@Article{Douglas-Gallardo:2020:ESB,
  author =       "Oscar A. Douglas-Gallardo and Ian Shepherd and Simon
                 J. Bennie and Kara E. Ranaghan and Adrian J. Mulholland
                 and Esteban V{\"o}hringer-Martinez",
  title =        "Electronic structure benchmark calculations of
                 {CO$_2$} fixing elementary chemical steps in {RuBisCO}
                 using the projector-based embedding approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "24",
  pages =        "2151--2157",
  day =          "15",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26380",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 July 2020",
}

@Article{Omotuyi:2020:ASR,
  author =       "I. Olaposi Omotuyi and Oyekanmi Nash and O. Basiru
                 Ajiboye and C. Gift Iwegbulam and E. Babatunji Oyinloye
                 and O. Abimbola Oyedeji and Z. Abimbola Kashim and
                 Kunle Okaiyeto",
  title =        "Atomistic simulation reveals structural mechanisms
                 underlying {D614G} spike glycoprotein-enhanced fitness
                 in {SARS-COV-2}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "24",
  pages =        "2158--2161",
  day =          "15",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26383",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:03 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 July 2020",
}

@Article{Anonymous:2020:CI,
  author =       "Anonymous",
  title =        "Cover Image",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "25",
  pages =        "C1",
  day =          "30",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25971",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 August 2020",
}

@Article{Anonymous:2020:IIy,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "25",
  pages =        "2163--2167",
  day =          "30",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25972",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 August 2020",
}

@Article{Saputri:2020:CLA,
  author =       "Wahyu Dita Saputri and Harno Dwi Pranowo and Manuel J.
                 Schuler and Thomas S. Hofer",
  title =        "{Cu$^{2+}$} in liquid ammonia --- the impact of
                 solvent flexibility and electron correlation in ab
                 initio quantum mechanical charge field molecular
                 dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "25",
  pages =        "2168--2176",
  day =          "30",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26379",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 July 2020",
}

@Article{Stylianakis:2020:BBS,
  author =       "Ioannis Stylianakis and Ariella Shalev and Steve
                 Scheiner and Michael P. Sigalas and Isaiah T. Arkin and
                 Nikolas Glykos and Antonios Kolocouris",
  title =        "The balance between side-chain and backbone-driven
                 association in folding of the $ \alpha $-helical
                 influenza {A} transmembrane peptide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "25",
  pages =        "2177--2188",
  day =          "30",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26381",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 July 2020",
}

@Article{Garnier:2020:FEC,
  author =       "Ludovic Garnier and Christine Bonal and Patrice
                 Malfreyt",
  title =        "Free-energy calculations of the host-guest association
                 in grafted supramolecular assemblies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "25",
  pages =        "2189--2196",
  day =          "30",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26382",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 July 2020",
}

@Article{Ozen:2020:TSA,
  author =       "Cihan Ozen and Toshifumi Satoh and Satoshi Maeda",
  title =        "A theoretical study on the alkali metal
                 carboxylate-promoted {L}-lactide polymerization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "25",
  pages =        "2197--2202",
  day =          "30",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26386",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 July 2020",
}

@Article{Mashkovtsev:2020:EMI,
  author =       "Denis Mashkovtsev and Wataru Mizukami and Jacek
                 Korchowiec and Anna Stachowicz-Ku'snierz and Yuriko
                 Aoki",
  title =        "Elongation method with intermediate mechanical and
                 electrostatic embedding for geometry optimizations of
                 polymers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "25",
  pages =        "2203--2212",
  day =          "30",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26389",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 July 2020",
}

@Article{Anisimov:2020:IEC,
  author =       "Aleksei A. Anisimov and Ivan V. Ananyev",
  title =        "Interatomic exchange-correlation interaction energy
                 from a measure of quantum theory of atoms in molecules
                 topological bonding: a diatomic case",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "25",
  pages =        "2213--2222",
  day =          "30",
  month =        sep,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26390",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 July 2020",
}

@Article{Ahmadvand:2020:CI,
  author =       "Zeinab Ahmadvand and Mehdi Bayat and Mohammad Ali
                 Zolfigol",
  title =        "Cover Image",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "26",
  pages =        "C1",
  day =          "5",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25975",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 August 2020",
}

@Article{Raucci:2020:CIV,
  author =       "Umberto Raucci and Fulvio Perrella and Greta Donati
                 and Maria Zoppi and Alessio Petrone and Nadia Rega",
  title =        "Cover Image, Volume 41, Issue 26",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "26",
  pages =        "C2",
  day =          "5",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 August 2020",
}

@Article{Anonymous:2020:IIz,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "26",
  pages =        "2223--2227",
  day =          "5",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25976",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 August 2020",
}

@Article{Raucci:2020:IMD,
  author =       "Umberto Raucci and Fulvio Perrella and Greta Donati
                 and Maria Zoppi and Alessio Petrone and Nadia Rega",
  title =        "Ab-initio molecular dynamics and hybrid
                 explicit-implicit solvation model for aqueous and
                 nonaqueous solvents: {GFP} chromophore in water and
                 methanol solution as case study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "26",
  pages =        "2228--2239",
  day =          "5",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26384",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 August 2020",
}

@Article{Yoshida:2020:ELS,
  author =       "Yuichiro Yoshida and Hayato Yokoi and Hirofumi Sato",
  title =        "Energy landscape study of water splitting and {H$_2$}
                 evolution at a {ruthenium(II)} pincer complex",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "26",
  pages =        "2240--2250",
  day =          "5",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26385",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 July 2020",
}

@Article{Unzueta:2020:PCM,
  author =       "Pablo A. Unzueta and Gregory J. O. Beran",
  title =        "Polarizable continuum models provide an effective
                 electrostatic embedding model for fragment-based
                 chemical shift prediction in challenging systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "26",
  pages =        "2251--2265",
  day =          "5",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26388",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 August 2020",
}

@Article{Castor-Villegas:2020:SHB,
  author =       "V{\'\i}ctor Manuel Castor-Villegas and Jos{\'e} Manuel
                 Guevara-Vela and Wilmer E. Vallejo Narv{\'a}ez and
                 {\'A}ngel Mart{\'\i}n Pend{\'a}s and Tom{\'a}s
                 Rocha-Rinza and Alberto Fern{\'a}ndez-Alarc{\'o}n",
  title =        "On the strength of hydrogen bonding within water
                 clusters on the coordination limit",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "26",
  pages =        "2266--2277",
  day =          "5",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26391",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 August 2020",
}

@Article{Hernandez-Rodriguez:2020:MSS,
  author =       "Erix W. Hern{\'a}ndez-Rodr{\'\i}guez and Andr{\'e}s M.
                 Escorcia and Marc W. van der Kamp and Ana L.
                 Montero-Alejo and Julio Caballero",
  title =        "Multi-scale simulation reveals that an amino acid
                 substitution increases photosensitizing reaction inputs
                 in Rhodopsins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "26",
  pages =        "2278--2295",
  day =          "5",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26392",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 August 2020",
}

@Article{Ahmadvand:2020:TPP,
  author =       "Zeinab Ahmadvand and Mehdi Bayat and Mohammad Ali
                 Zolfigol",
  title =        "Toward prediction of the precatalyst activation
                 mechanism through the cross-coupling reactions:
                 Reduction of {Pd(II)} to {Pd(0)} in precatalyst of the
                 type {Pd-PEPPSI}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "26",
  pages =        "2296--2309",
  day =          "5",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26393",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 August 2020",
}

@Article{Klaja:2020:CI,
  author =       "Oskar Klaja and James A. Frank and Dirk Trauner and
                 Ana-Nicoleta Bondar",
  title =        "Cover Image",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "27",
  pages =        "C1",
  day =          "15",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25979",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 August 2020",
}

@Article{Anonymous:2020:IIba,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "27",
  pages =        "2311--2315",
  day =          "15",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25980",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 August 2020",
}

@Article{Yang:2020:EME,
  author =       "Sheng-Chun Yang and Bin Li and You-Liang Zhu and Aatto
                 Laaksonen and Yong-Lei Wang",
  title =        "The {ENUF} method --- {Ewald} summation based on
                 nonuniform fast {Fourier} transform: Implementation,
                 parallelization, and application",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "27",
  pages =        "2316--2335",
  day =          "15",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26395",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 August 2020",
}

@Article{Klaja:2020:PEF,
  author =       "Oskar Klaja and James A. Frank and Dirk Trauner and
                 Ana-Nicoleta Bondar",
  title =        "Potential energy function for a photo-switchable lipid
                 molecule",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "27",
  pages =        "2336--2351",
  day =          "15",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26387",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 August 2020",
}

@Article{Dorofeeva:2020:APN,
  author =       "Olga V. Dorofeeva",
  title =        "Accurate prediction of norbornadiene cycle enthalpies
                 by {DLPNO-CCSD(T$_1$)\slash CBS} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "27",
  pages =        "2352--2364",
  day =          "15",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26394",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 August 2020",
}

@Article{Ammar:2020:FCW,
  author =       "Abdallah Ammar and Arnaud Leclerc and Lorenzo Ugo
                 Ancarani",
  title =        "Fitting continuum wavefunctions with complex
                 {Gaussians}: Computation of ionization cross sections",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "27",
  pages =        "2365--2377",
  day =          "15",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26396",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 August 2020",
}

@Article{Per:2020:RRS,
  author =       "Manolo C. Per and Emily K. Fletcher and Ellen T. Swann
                 and Deidre M. Cleland",
  title =        "Reliable radical stabilization energies from diffusion
                 {Monte Carlo} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "27",
  pages =        "2378--2382",
  day =          "15",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26397",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:04 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 August 2020",
}

@Article{Anonymous:2020:IIbb,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "28",
  pages =        "2383--2387",
  day =          "30",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25984",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 September 2020",
}

@Article{Chamkin:2020:DDC,
  author =       "Aleksandr A. Chamkin and Elena S. Serkova",
  title =        "{DFT}, {DLPNO-CCSD(T)}, and {NEVPT2} benchmark study
                 of the reaction between ferrocenium and
                 trimethylphosphine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "28",
  pages =        "2388--2397",
  day =          "30",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26398",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 August 2020",
}

@Article{Jana:2020:ESB,
  author =       "Gourhari Jana and Pratim K. Chattaraj",
  title =        "Effect of substitution on the bonding in {He} dimer
                 confined within dodecahedrane: a computational study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "28",
  pages =        "2398--2405",
  day =          "30",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 August 2020",
}

@Article{Yoshidome:2020:CRA,
  author =       "Takashi Yoshidome and Mitsunori Ikeguchi and Masateru
                 Ohta",
  title =        "Comprehensive {3D-RISM} analysis of the hydration of
                 small molecule binding sites in ligand-free protein
                 structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "28",
  pages =        "2406--2419",
  day =          "30",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 August 2020",
}

@Article{Chenouf:2020:EEC,
  author =       "Jamal Chenouf and Mourad Boutahir and Brahim Fakrach
                 and Abdelhai Rahmani and Hassane Chadli and Patrick
                 Hermet and Jose Mej{\'\i}a-L{\'o}pez and Abdelali
                 Rahmani",
  title =        "Encapsulation effect of $ \pi $-conjugated
                 quaterthiophene on the radial breathing and tangential
                 modes of semiconducting and metallic single-walled
                 carbon nanotubes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "28",
  pages =        "2420--2428",
  day =          "30",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 August 2020",
}

@Article{Friis:2020:MEI,
  author =       "Ida Friis and Alexey Verkhovtsev and Ilia A. Solov'yov
                 and Andrey V. Solov'yov",
  title =        "Modeling the effect of ion-induced shock waves and
                 {DNA} breakage with the reactive {CHARMM} force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "28",
  pages =        "2429--2439",
  day =          "30",
  month =        oct,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26399",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 August 2020",
}

@Article{Saito:2020:CI,
  author =       "Kohei Saito and Yuya Watabe and Takaaki Miyazaki and
                 Toshiyuki Takayanagi and Jun-ya Hasegawa",
  title =        "Cover Image",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "29",
  pages =        "C1",
  month =        nov,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25987",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 September 2020",
}

@Article{Anonymous:2020:IIbc,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "29",
  pages =        "2441--2445",
  month =        nov,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25988",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 September 2020",
}

@Article{Ravaei:2020:BDA,
  author =       "Isa Ravaei and Seyed Mohammad Azami",
  title =        "Block deformation analysis: Density matrix blocks as
                 intramolecular deformation density",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "29",
  pages =        "2446--2458",
  month =        nov,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26400",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 August 2020",
}

@Article{Paiva:2020:AVD,
  author =       "Pedro Paiva and Maria J. Ramos and Pedro A.
                 Fernandes",
  title =        "Assessing the validity of {DLPNO-CCSD(T)} in the
                 calculation of activation and reaction energies of
                 ubiquitous enzymatic reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "29",
  pages =        "2459--2468",
  month =        nov,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 September 2020",
}

@Article{Balasubramanian:2020:NWO,
  author =       "Krishnan Balasubramanian",
  title =        "Nonrigid water octamer: Computations with the
                 $8$-cube",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "29",
  pages =        "2469--2484",
  month =        nov,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 September 2020",
}

@Article{Lefrancois-Gagnon:2020:TUS,
  author =       "Kevin M. Lefran{\c{c}}ois-Gagnon and Robert C.
                 Mawhinney",
  title =        "Toward universal substituent constants: Model
                 chemistry sensitivity of descriptors from the quantum
                 theory of atoms in molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "29",
  pages =        "2485--2503",
  month =        nov,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 August 2020",
}

@Article{Chaparro:2020:PPB,
  author =       "Gustavo Chaparro and Andr{\'e}s Mej{\'\i}a",
  title =        "{Phasepy}: a {Python} based framework for fluid phase
                 equilibria and interfacial properties computation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "29",
  pages =        "2504--2526",
  month =        nov,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 September 2020",
}

@Article{Saito:2020:SIMb,
  author =       "Kohei Saito and Yuya Watabe and Takaaki Miyazaki and
                 Toshiyuki Takayanagi and Jun-ya Hasegawa",
  title =        "Spin-inversion mechanisms in {O$_2$} binding to a
                 model heme compound: a perspective from nonadiabatic
                 wave packet calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "29",
  pages =        "2527--2537",
  month =        nov,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 August 2020",
}

@Article{Vega:2020:CI,
  author =       "Lorena Vega and Francesc Vi{\~n}es",
  title =        "Cover Image",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "30",
  pages =        "C1",
  day =          "15",
  month =        nov,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26436",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 October 2020",
}

@Article{Anonymous:2020:IIbd,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "30",
  pages =        "2539--2543",
  day =          "15",
  month =        nov,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25992",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 October 2020",
}

@Article{Choudhuri:2020:SBB,
  author =       "Kesaban Sankar Roy Choudhuri and Seema Mishra",
  title =        "Structural basis of {BMP-2} and {BMP-7} interactions
                 with antagonists {Gremlin-1} and {Noggin} in
                 {Glioblastoma} tumors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "30",
  pages =        "2544--2561",
  day =          "15",
  month =        nov,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 September 2020",
}

@Article{Najibi:2020:DDC,
  author =       "Asim Najibi and Lars Goerigk",
  title =        "{DFT-D4} counterparts of leading
                 meta-generalized-gradient approximation and hybrid
                 density functionals for energetics and geometries",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "30",
  pages =        "2562--2572",
  day =          "15",
  month =        nov,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 September 2020",
}

@Article{Muller:2020:RTT,
  author =       "Carolin M{\"u}ller and Manas Sharma and Marek Sierka",
  title =        "Real-time time-dependent density functional theory
                 using density fitting and the continuous fast multipole
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "30",
  pages =        "2573--2582",
  day =          "15",
  month =        nov,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26412",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 September 2020",
}

@Article{Gutsev:2020:IBD,
  author =       "Lavrenty G. Gutsev and Sergey M. Aldoshin and Gennady
                 L. Gutsev",
  title =        "Influence of back donation effects on the structure of
                 {ZnO} nanoclusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "30",
  pages =        "2583--2590",
  day =          "15",
  month =        nov,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26413",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 September 2020",
}

@Article{Stachowicz-Kusnierz:2020:CDM,
  author =       "Anna Stachowicz-Ku'snierz and Beata Korchowiec and
                 Jacek Korchowiec",
  title =        "Charge distributions for molecular dynamics
                 simulations from self-consistent polarization method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "30",
  pages =        "2591--2597",
  day =          "15",
  month =        nov,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26414",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 September 2020",
}

@Article{Vega:2020:GGA,
  author =       "Lorena Vega and Francesc Vi{\~n}es",
  title =        "Generalized gradient approximation adjusted to
                 transition metals properties: Key roles of exchange and
                 local spin density",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "30",
  pages =        "2598--2603",
  day =          "15",
  month =        nov,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26415",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:05 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 September 2020",
}

@Article{Anonymous:2020:IIbe,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "31",
  pages =        "2605--2609",
  day =          "5",
  month =        dec,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25996",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:06 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 October 2020",
}

@Article{Evarestov:2020:TAC,
  author =       "Robert A. Evarestov and Alexei Kuzmin",
  title =        "Topological analysis of chemical bonding in the
                 layered {FePSe$_3$} upon pressure-induced phase
                 transitions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "31",
  pages =        "2610--2623",
  day =          "5",
  month =        dec,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26416",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:06 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 September 2020",
}

@Article{Patel:2020:DCI,
  author =       "Neha Patel and Minhajul Arfeen and Tejender Singh and
                 Shweta Bhagat and Ajay Sakhare and Prasad V. Bharatam",
  title =        "Divalent {N$^I$} Compounds: Identifying new
                 Carbocyclic Carbenes to Design Nitreones using Quantum
                 Chemical Methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "31",
  pages =        "2624--2633",
  day =          "5",
  month =        dec,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26417",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:06 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 September 2020",
}

@Article{Muthusivarajan:2020:RAR,
  author =       "Rajarajeswari Muthusivarajan and William J. Allen and
                 Ashok D. Pehere and Konstantin V. Sokolov and David
                 Fuentes",
  title =        "Role of alkylated residues in the tetrapeptide
                 self-assembly --- a molecular dynamics study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "31",
  pages =        "2634--2640",
  day =          "5",
  month =        dec,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26419",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:06 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 September 2020",
}

@Article{Tran:2020:ESN,
  author =       "Van Tan Tran and Quoc Tri Tran",
  title =        "Electronic structures of {NbGe$_n^{- / 0 / +}$} ($ n =
                 1$---$3$) clusters from multiconfigurational {CASPT2}
                 and density matrix renormalization group-{CASPT2}
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "31",
  pages =        "2641--2652",
  day =          "5",
  month =        dec,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26420",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:06 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 September 2020",
}

@Article{Sosa:2020:ELE,
  author =       "Akari Narayama Sosa and Israel Gonz{\'a}lez and
                 Alejandro Trejo and {\'A}lvaro Miranda and Fernando
                 Salazar and Miguel Cruz-Irisson",
  title =        "Effects of lithium on the electronic properties of
                 porous {Ge} as anode material for batteries",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "31",
  pages =        "2653--2662",
  day =          "5",
  month =        dec,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26421",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:06 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 September 2020",
}

@Article{Eisele:2020:MMK,
  author =       "Sebastian Eisele and Steffen Grieshammer",
  title =        "{MOCASSIN}: {Metropolis} and kinetic {Monte Carlo} for
                 solid electrolytes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "31",
  pages =        "2663--2677",
  day =          "5",
  month =        dec,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26418",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:06 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 September 2020",
}

@Article{Anonymous:2020:IIbf,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "32",
  pages =        "2679--2683",
  day =          "15",
  month =        dec,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26000",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:06 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 November 2020",
}

@Article{Banik:2020:QMS,
  author =       "Sindrila Dutta Banik and Arindam Bankura and Amalendu
                 Chandra",
  title =        "A {QM\slash MM} simulation study of transamination
                 reaction at the active site of aspartate
                 aminotransferase: Free energy landscape and proton
                 transfer pathways",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "32",
  pages =        "2684--2694",
  day =          "15",
  month =        dec,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26422",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:06 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 September 2020",
}

@Article{deBeer:2020:CBM,
  author =       "Shane de Beer and Ignacy Cukrowski and Jurgens H. de
                 Lange",
  title =        "Characterization of bonding modes in metal complexes
                 through electron density cross-sections",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "32",
  pages =        "2695--2706",
  day =          "15",
  month =        dec,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26423",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:06 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 September 2020",
}

@Article{Wang:2020:PPC,
  author =       "Ting Wang and Yingjin Ma and Lian Zhao and Jinrong
                 Jiang",
  title =        "Portably parallel construction of a
                 configuration-interaction wave function from a
                 matrix-product state using the {Charm++} framework",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "32",
  pages =        "2707--2721",
  day =          "15",
  month =        dec,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26424",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:06 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 September 2020",
}

@Article{Gao:2020:GRR,
  author =       "Bin Gao",
  title =        "General recurrence-relation generation scheme for
                 molecular integral evaluation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "32",
  pages =        "2722--2739",
  day =          "15",
  month =        dec,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26425",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:06 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 September 2020",
}

@Article{Diem:2020:EDC,
  author =       "Matthias Diem and Chris Oostenbrink",
  title =        "The effect of different cutoff schemes in molecular
                 simulations of proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "32",
  pages =        "2740--2749",
  day =          "15",
  month =        dec,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26426",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:06 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 October 2020",
}

@Article{Valdes:2020:TSA,
  author =       "Esther Agacino Vald{\'e}s and Gustavo Taviz{\'o}n and
                 Pablo de la Mora",
  title =        "Theoretical study of {Au$_n$} clusters ($ n = 1$--$5$)
                 deposited on a rutile {TiO$_2$ (110)} slab, concerning
                 structure and stability",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "32",
  pages =        "2750--2757",
  day =          "15",
  month =        dec,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26427",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:06 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 September 2020",
}

@Article{Ebisawa:2021:CI,
  author =       "Shuichi Ebisawa and Takuro Tsutsumi and Tetsuya
                 Taketsugu",
  title =        "Cover Image",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "1",
  pages =        "i--i",
  day =          "5",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26225",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:12 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 November 2020",
}

@Article{Anonymous:2021:IIa,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "1",
  pages =        "1--5",
  day =          "5",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26226",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:12 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 November 2020",
}

@Article{Wu:2021:AHP,
  author =       "Zhenghao Wu and Andreas Kalogirou and Antonio {De
                 Nicola} and Giuseppe Milano and Florian
                 M{\"u}ller-Plathe",
  title =        "Atomistic hybrid particle-field molecular dynamics
                 combined with slip-springs: Restoring entangled
                 dynamics to simulations of polymer melts",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "1",
  pages =        "6--18",
  day =          "5",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26428",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:12 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 October 2020",
}

@Article{Shimoyama:2021:ADF,
  author =       "Hiromitsu Shimoyama and Yasushige Yonezawa",
  title =        "Atomistic detailed free-energy landscape of
                 intrinsically disordered protein studied by multi-scale
                 divide-and-conquer molecular dynamics simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "1",
  pages =        "19--26",
  day =          "5",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26429",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:12 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 October 2020",
}

@Article{Ebisawa:2021:GAA,
  author =       "Shuichi Ebisawa and Takuro Tsutsumi and Tetsuya
                 Taketsugu",
  title =        "Geometric analysis of anharmonic downward distortion
                 following paths",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "1",
  pages =        "27--39",
  day =          "5",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26430",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:12 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 October 2020",
}

@Article{Sadjadi:2021:BMG,
  author =       "SeyedAbdolreza Sadjadi and Ch{\'e}rif F. Matta and Ian
                 P. Hamilton",
  title =        "Bonding and metastability for {Group 12} dications",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "1",
  pages =        "40--49",
  day =          "5",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26431",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:12 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 October 2020",
}

@Article{Kotowski:2021:PEA,
  author =       "Krzysztof Kotowski and Tomasz Smolarczyk and Irena
                 Roterman-Konieczna and Katarzyna Stapor",
  title =        "{ProteinUnet} --- an efficient alternative to
                 {SPIDER3}-single for sequence-based prediction of
                 protein secondary structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "1",
  pages =        "50--59",
  day =          "5",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26432",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:12 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 October 2020",
}

@Article{delCastillo:2021:IGA,
  author =       "Roxana M. del Castillo and Estrella Ramos and Ana
                 Mart{\'\i}nez",
  title =        "Interaction of graphene with antipsychotic drugs: Is
                 there any charge transfer process?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "1",
  pages =        "60--65",
  day =          "5",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26433",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:12 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 October 2020",
}

@Article{Anonymous:2021:IIb,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "2",
  pages =        "67--71",
  day =          "15",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26230",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:06 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 December 2020",
}

@Article{Muya:2021:SSB,
  author =       "Jules Tshishimbi Muya and Bienfait Kabuyaya Isamura
                 and Issofa Patouossa and Minh Tho Nguyen and Arnout
                 Ceulemans",
  title =        "Structure, stability and bonding of the leapfrog
                 {B$_{24}^{0, \pm 1, \pm 2}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "2",
  pages =        "72--80",
  day =          "15",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26434",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:06 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 October 2020",
}

@Article{Wei:2021:AES,
  author =       "Wen-Jie Wei and Per E. M. Siegbahn",
  title =        "The active {E4} structure of nitrogenase studied with
                 different {DFT} functionals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "2",
  pages =        "81--85",
  day =          "15",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26435",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:06 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 October 2020",
}

@Article{Kwapien:2021:IIE,
  author =       "Karolina Kwapien and Laurent Gavara and Jean-Denis
                 Docquier and Doroth{\'e}e Berthomieu and
                 Jean-Fran{\c{c}}ois Hernandez and Nohad Gresh",
  title =        "Intermolecular interactions of the extended
                 recognition site of {VIM-2} metallo-$ \beta $-lactamase
                 with 1,2,4-triazole-3-thione inhibitors. {Validations}
                 of a polarizable molecular mechanics potential by ab
                 initio {QC}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "2",
  pages =        "86--106",
  day =          "15",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26437",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:06 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 November 2020",
}

@Article{Konovalov:2021:MBN,
  author =       "Anton Konovalov and Benjamin C. B. Symons and Paul L.
                 A. Popelier",
  title =        "On the many-body nature of intramolecular forces in
                 {FFLUX} and its implications",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "2",
  pages =        "107--116",
  day =          "15",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26438",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:06 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 October 2020",
}

@Article{Ngo:2021:ELB,
  author =       "Son Tung Ngo",
  title =        "Estimating the ligand-binding affinity via $ \lambda
                 $-dependent umbrella sampling simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "2",
  pages =        "117--123",
  day =          "15",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26439",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:06 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 October 2020",
}

@Article{Arrue:2021:SCB,
  author =       "Lily Arru{\'e} and Ricardo Pino-Rios",
  title =        "On the stability and chemical bond of noble gas halide
                 cations {NgX$^+$ (Ng = He--Rn; X = F--I)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "2",
  pages =        "124--129",
  day =          "15",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26440",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:06 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 October 2020",
}

@Article{Anonymous:2021:IIc,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "3",
  pages =        "131--135",
  day =          "30",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26234",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:07 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 December 2020",
}

@Article{Tashiro:2021:NGO,
  author =       "Motomichi Tashiro and Yutaka Imamura and Michio
                 Katouda",
  title =        "De novo generation of optically active small organic
                 molecules using {Monte Carlo} tree search combined with
                 recurrent neural network",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "3",
  pages =        "136--143",
  day =          "30",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26441",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:07 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 October 2020",
}

@Article{Feldt:2021:ALC,
  author =       "Milica Feldt and Alex Brown",
  title =        "Assessment of local coupled cluster methods for
                 excited states of {BODIPY\slash Aza-BODIPY} families",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "3",
  pages =        "144--155",
  day =          "30",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26442",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:07 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 October 2020",
}

@Article{Kondo:2021:RMT,
  author =       "Tomomi Kondo and Takehiko Sasaki and Sergi
                 Ruiz-Barragan and Jordi Ribas-Ari{\~n}o and Motoyuki
                 Shiga",
  title =        "Refined metadynamics through canonical sampling using
                 time-invariant bias potential: a study of polyalcohol
                 dehydration in hot acidic solutions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "3",
  pages =        "156--165",
  day =          "30",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26443",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:07 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 October 2020",
}

@Article{Iuchi:2021:MEH,
  author =       "Satoru Iuchi and Nobuaki Koga",
  title =        "A model electronic {Hamiltonian} to describe low-lying
                 $d$--$d$ and metal-to-ligand charge-transfer excited
                 states of {[Fe(bpy)$_3$]$^{2+}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "3",
  pages =        "166--179",
  day =          "30",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26444",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:07 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 November 2020",
}

@Article{Jharapla:2021:CDS,
  author =       "Prathap Kumar Jharapla and Subrata Mondal and
                 Ganapathy Vaitheeswaran",
  title =        "Comparative {DFT} study of vibrational, electronic,
                 and optical properties of energetic alkali metal salts
                 based on nitrogen-rich $5$-aminotetrazole",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "3",
  pages =        "180--191",
  day =          "30",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26445",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:07 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 November 2020",
}

@Article{Ohno:2021:HPG,
  author =       "Koichi Ohno and Naoki Kishimoto and Takeaki Iwamoto
                 and Hiroko Satoh and Hiromasa Watanabe",
  title =        "High performance global exploration of isomers and
                 isomerization channels on quantum chemical potential
                 energy surface of {H$_5$C$_2$NO$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "3",
  pages =        "192--204",
  day =          "30",
  month =        jan,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26446",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:07 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 November 2020",
}

@Article{Anonymous:2021:IIe,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "4",
  pages =        "205--209",
  day =          "5",
  month =        feb,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26238",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:07 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 December 2020",
}

@Article{Sahu:2021:ICT,
  author =       "Nityananda Sahu and Jeremy O. Richardson and Robert
                 Berger",
  title =        "Instanton calculations of tunneling splittings in
                 chiral molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "4",
  pages =        "210--221",
  day =          "5",
  month =        feb,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26447",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:07 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 December 2020",
}

@Article{Waite:2021:TSG,
  author =       "Simone L. Waite and Amir Karton and Bun Chan and
                 Alister J. Page",
  title =        "Thermochemical stabilities of giant fullerenes using
                 density functional tight binding theory and
                 isodesmic-type reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "4",
  pages =        "222--230",
  day =          "5",
  month =        feb,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26449",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:07 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 November 2020",
}

@Article{Jung:2021:NPC,
  author =       "Jaewoon Jung and Chigusa Kobayashi and Kento Kasahara
                 and Cheng Tan and Akiyoshi Kuroda and Kazuo Minami and
                 Shigeru Ishiduki and Tatsuo Nishiki and Hikaru Inoue
                 and Yutaka Ishikawa and Michael Feig and Yuji Sugita",
  title =        "New parallel computing algorithm of molecular dynamics
                 for extremely huge scale biological systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "4",
  pages =        "231--241",
  day =          "5",
  month =        feb,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26450",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:07 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 November 2020",
}

@Article{Evarestov:2021:AIA,
  author =       "Robert A. Evarestov and Andrej I. Panin and Yuri S.
                 Tverjanovich",
  title =        "Argentophillic interactions in argentum chalcogenides:
                 First principles calculations and topological analysis
                 of electron density",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "4",
  pages =        "242--247",
  day =          "5",
  month =        feb,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26451",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:07 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 December 2020",
}

@Article{Nguyen:2021:PLE,
  author =       "Anh L. P. Nguyen and Thomas G. Mason and Benny D.
                 Freeman and Ekaterina I. Izgorodina",
  title =        "Prediction of lattice energy of benzene crystals: a
                 robust theoretical approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "4",
  pages =        "248--260",
  day =          "5",
  month =        feb,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26452",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:07 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 November 2020",
}

@Article{Mahajan:2021:CMF,
  author =       "Subhamoy Mahajan and Tian Tang",
  title =        "Comment on {``Martini force field for protonated
                 polyethyleneimine''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "4",
  pages =        "261--263",
  day =          "5",
  month =        feb,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26453",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:07 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 November 2020",
}

@Article{Anonymous:2021:IIf,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "5",
  pages =        "265--270",
  day =          "15",
  month =        feb,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26242",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 January 2021",
}

@Article{Hassan:2021:PSS,
  author =       "Mosavverul Hassan and Evangelos A. Coutsias",
  title =        "Protein secondary structure motifs: a kinematic
                 construction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "5",
  pages =        "271--292",
  day =          "15",
  month =        feb,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26448",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 December 2020",
}

@Article{Beck:2021:UIH,
  author =       "Michael Edmund Beck and Christoph Riplinger and Frank
                 Neese and Giovanni Bistoni",
  title =        "Unraveling individual host-guest interactions in
                 molecular recognition from first principles quantum
                 mechanics: Insights into the nature of nicotinic
                 acetylcholine receptor agonist binding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "5",
  pages =        "293--302",
  day =          "15",
  month =        feb,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26454",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 November 2020",
}

@Article{Jager:2021:VOP,
  author =       "Marc J{\"a}ger and Rolf Sch{\"a}fer",
  title =        "Variation of the optical properties with size and
                 composition of small, isolated {Cd$_x$Se$_y^+$}
                 clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "5",
  pages =        "303--309",
  day =          "15",
  month =        feb,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26456",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 December 2020",
}

@Article{Lai:2021:NGC,
  author =       "San Kiong Lai and Chong Chiat Lim",
  title =        "Neutral gold clusters studied by the isothermal
                 {Brownian}-type molecular dynamics and metadynamics
                 molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "5",
  pages =        "310--325",
  day =          "15",
  month =        feb,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26457",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 December 2020",
}

@Article{Speelman:2021:ECS,
  author =       "Tom Speelman and Ana V. Cunha and R. K. Kathir and
                 Remco W. A. Havenith",
  title =        "Electronic couplings for singlet fission: Orbital
                 choice and extrapolation to the complete basis set
                 limit",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "5",
  pages =        "326--333",
  day =          "15",
  month =        feb,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26458",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 December 2020",
}

@Article{Laplaza:2021:OEN,
  author =       "Rub{\'e}n Laplaza and Carlos C{\'a}rdenas and Patrick
                 Chaquin and Julia Contreras-Garc{\'\i}a and Paul W.
                 Ayers",
  title =        "Orbital energies and nuclear forces in {DFT}:
                 Interpretation and validation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "5",
  pages =        "334--343",
  day =          "15",
  month =        feb,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26459",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 December 2020",
}

@Article{Mendanha:2021:MDS,
  author =       "Karinna Mendanha and Richard Costa Prado and Leonardo
                 Bruno Assis Oliveira and Guilherme Colherinhas",
  title =        "Molecular dynamic simulations, {GIAO-NMR} and {TD-DFT}
                 spectroscopy analyze for zwitterionic isoleucine
                 {(ILE)$_N$, $ 1 \leq N \leq 6$}, in water solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "5",
  pages =        "344--357",
  day =          "15",
  month =        feb,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26460",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 December 2020",
}

@Article{Liu:2021:AAS,
  author =       "Xiaorong Liu and Xiping Gong and Jianhan Chen",
  title =        "Accelerating atomistic simulations of proteins using
                 multiscale enhanced sampling with independent
                 tempering",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "5",
  pages =        "358--364",
  day =          "15",
  month =        feb,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26461",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 December 2020",
}

@Article{Gieseking:2021:NRM,
  author =       "Rebecca L. M. Gieseking",
  title =        "A new release of {MOPAC} incorporating the {INDO/S}
                 semiempirical model with {CI} excited states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "5",
  pages =        "365--378",
  day =          "15",
  month =        feb,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26455",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 November 2020",
}

@Article{Chen:2021:CLS,
  author =       "Jianfu Chen and Menglei Jia and Peijun Hu and Haifeng
                 Wang",
  title =        "{CATKINAS}: a large-scale catalytic microkinetic
                 analysis software for mechanism auto-analysis and
                 catalyst screening",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "5",
  pages =        "379--391",
  day =          "15",
  month =        feb,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26464",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 December 2020",
}

@Article{Blasiak:2021:CI,
  author =       "Bartosz B{\l}asiak and Joanna D. Bednarska and Marta
                 Cho{\l}uj and Robert W. G{\'o}ra and Wojciech
                 Bartkowiak",
  title =        "Cover Image",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "6",
  pages =        "C1",
  day =          "5",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26245",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 January 2021",
}

@Article{Anonymous:2021:IIg,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "6",
  pages =        "393--397",
  day =          "5",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26246",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 January 2021",
}

@Article{Blasiak:2021:IEO,
  author =       "Bartosz B{\l}asiak and Joanna D. Bednarska and Marta
                 Cho{\l}uj and Robert W. G{\'o}ra and Wojciech
                 Bartkowiak",
  title =        "Ab initio effective one-electron potential operators:
                 Applications for charge-transfer energy in effective
                 fragment potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "6",
  pages =        "398--411",
  day =          "5",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26462",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 December 2020",
}

@Article{Wang:2021:SWD,
  author =       "Yang Wang",
  title =        "Superposition of waves or densities: Which is the
                 nature of chemical resonance?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "6",
  pages =        "412--417",
  day =          "5",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26463",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 December 2020",
}

@Article{Pechlaner:2021:MAB,
  author =       "Maria Pechlaner and Andreas P. Dorta and Zhixiong Lin
                 and Victor H. Rusu and Wilfred F. van Gunsteren",
  title =        "A method to apply bond-angle constraints in molecular
                 dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "6",
  pages =        "418--434",
  day =          "5",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26466",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 December 2020",
}

@Article{Aaroen:2021:PVA,
  author =       "Ola Aar{\o}en and Henrik Ki{\ae}r and Enrico
                 Riccardi",
  title =        "{PyVisA}: Visualization and Analysis of path sampling
                 trajectories",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "6",
  pages =        "435--446",
  day =          "5",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26467",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 December 2020",
}

@Article{Marti:2021:QQA,
  author =       "Sergio Mart{\'\i}",
  title =        "{QMCube (QM$^3$)}: an all-purpose suite for multiscale
                 {QM\slash MM} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "6",
  pages =        "447--457",
  day =          "5",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26465",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 December 2020",
}

@Article{Verstraelen:2021:IPL,
  author =       "Toon Verstraelen and William Adams and Leila Pujal and
                 Alireza Tehrani and Braden D. Kelly and Luis Macaya and
                 Fanwang Meng and Michael Richer and Raymundo
                 Hern{\'a}ndez-Esparza and Xiaotian Derrick Yang and
                 Matthew Chan and Taewon David Kim and Maarten
                 Cools-Ceuppens and Valerii Chuiko and Esteban
                 V{\"o}hringer-Martinez and Paul W. Ayers and Farnaz
                 Heidar-Zadeh",
  title =        "{IOData}: a {Python} library for reading, writing, and
                 converting computational chemistry file formats and
                 generating input files",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "6",
  pages =        "458--464",
  day =          "5",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26468",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib;
                 http://www.math.utah.edu/pub/tex/bib/python.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 December 2020",
}

@Article{Anonymous:2021:IIh,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "7",
  pages =        "465--469",
  day =          "15",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26250",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 January 2021",
}

@Article{Sun:2021:REF,
  author =       "Tian-Yu Sun and Kai Chen and Huakang Zhou and Tingting
                 You and Penggang Yin and Xiao Wang",
  title =        "Revisiting the effect of $f$-functions in predicting
                 the right reaction mechanism for hypervalent iodine
                 reagents",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "7",
  pages =        "470--474",
  day =          "15",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26469",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 December 2020",
}

@Article{Sulka:2021:FNO,
  author =       "Martin Sulka and Mat{\'u}s Dubeck{\'y}",
  title =        "Fragmentation of natural orbital occupation
                 numbers-based diagnostic of differential multireference
                 character in complexes with hydrogen bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "7",
  pages =        "475--483",
  day =          "15",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26470",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 December 2020",
}

@Article{Zhang:2021:CPC,
  author =       "Na Zhang and Jinhui Mi and Suhong Huo and Lingpeng
                 Meng and Xiaoyan Li",
  title =        "Computational prediction on the catalytic activity of
                 heterobimetallic complex featuring {M--M'} triple bond
                 in acetylene cyclotrimerization: Mechanistic study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "7",
  pages =        "484--491",
  day =          "15",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26471",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 December 2020",
}

@Article{Mrovec:2021:DFO,
  author =       "Martin Mrovec and J. A. Berger",
  title =        "A diagonalization-free optimization algorithm for
                 solving {Kohn--Sham} equations of closed-shell
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "7",
  pages =        "492--504",
  day =          "15",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26472",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 December 2020",
}

@Article{Ahn:2021:ALR,
  author =       "Dae-Hwan Ahn and Jong-Won Song",
  title =        "Assessment of long-range corrected density functional
                 theory on the absorption and vibrationally resolved
                 fluorescence spectrum of carbon nanobelts",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "7",
  pages =        "505--515",
  day =          "15",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26473",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 December 2020",
}

@Article{Nanayakkara:2021:CEN,
  author =       "Sadisha Nanayakkara and Yunwen Tao and Elfi Kraka",
  title =        "Comment on {``Exploring nature and predicting strength
                 of hydrogen bonds: a correlation analysis between
                 atoms-in-molecules descriptors, binding energies, and
                 energy components of symmetry-adapted perturbation
                 theory''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "7",
  pages =        "516--521",
  day =          "15",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26475",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:08 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 December 2020",
}

@Article{Tanimoto:2021:CI,
  author =       "Shoichi Tanimoto and Koichi Tamura and Shigehiko
                 Hayashi and Norio Yoshida and Haruyuki Nakano",
  title =        "Cover Image",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "8",
  pages =        "C1",
  day =          "30",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:09 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 February 2021",
}

@Article{Anonymous:2021:IIi,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "8",
  pages =        "523--527",
  day =          "30",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26255",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:09 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 February 2021",
}

@Article{Casanova-Paez:2021:GDH,
  author =       "Marcos Casanova-P{\'a}ez and Lars Goerigk",
  title =        "Global double hybrids do not work for charge transfer:
                 a comment on {``Double hybrids and time-dependent
                 density functional theory: an implementation and
                 benchmark on charge transfer excited states''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "8",
  pages =        "528--533",
  day =          "30",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26478",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:09 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  note =         "See \cite{Ottochian:2020:DHT}.",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 January 2021",
}

@Article{Brabec:2021:MPQ,
  author =       "Jiri Brabec and Jan Brandejs and Karol Kowalski and
                 Sotiris Xantheas and {\"O}rs Legeza and Libor Veis",
  title =        "Massively parallel quantum chemical density matrix
                 renormalization group method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "8",
  pages =        "534--544",
  day =          "30",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26476",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:09 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 December 2020",
}

@Article{Zhang:2021:RDN,
  author =       "Lei Zhang and Qin Zhu and Liuzhou Gao and Linlin Yang
                 and Wei Li and Shuhua Li and Jun Zhu and Wei Wang and
                 Guixiang Zeng",
  title =        "Rational design of the nickel--borane complex for
                 efficient hydrogenation of styrene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "8",
  pages =        "545--551",
  day =          "30",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26480",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:09 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 January 2021",
}

@Article{Tanimoto:2021:CMS,
  author =       "Shoichi Tanimoto and Koichi Tamura and Shigehiko
                 Hayashi and Norio Yoshida and Haruyuki Nakano",
  title =        "A computational method to simulate global
                 conformational changes of proteins induced by
                 cosolvent",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "8",
  pages =        "552--563",
  day =          "30",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26481",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:09 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 January 2021",
}

@Article{Tupikina:2021:EFH,
  author =       "Elena Yu. Tupikina and Peter M. Tolstoy and Anna A.
                 Titova and Mikhail A. Kostin and Gleb S. Denisov",
  title =        "Estimations of {FH$ \cdots $X} hydrogen bond energies
                 from {IR} intensities: {Iogansen}'s rule revisited",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "8",
  pages =        "564--571",
  day =          "30",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26482",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:09 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 January 2021",
}

@Article{Schuhmann:2021:IPM,
  author =       "Fabian Schuhmann and Vasili Korol and Ilia A.
                 Solov'yov",
  title =        "Introducing {Pep McConst} --- a user-friendly peptide
                 modeler for biophysical applications",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "8",
  pages =        "572--580",
  day =          "30",
  month =        mar,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26479",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:09 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 January 2021",
}

@Article{Anonymous:2021:IIj,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "9",
  pages =        "581--585",
  day =          "5",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26258",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:09 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 February 2021",
}

@Article{Rapallo:2021:EDT,
  author =       "Arnaldo Rapallo and Roberto Gaspari and Gianvito
                 Grasso and Andrea Danani",
  title =        "Extended diffusion theory: Recovering dynamics from
                 biased\slash accelerated molecular simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "9",
  pages =        "586--599",
  day =          "5",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26474",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:09 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 December 2020",
}

@Article{Bedford:2021:NPI,
  author =       "John T. Bedford and Jennifer Poutsma and Norou Diawara
                 and Lesley H. Greene",
  title =        "The nature of persistent interactions in two model $
                 \beta $-grasp proteins reveals the advantage of
                 symmetry in stability",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "9",
  pages =        "600--607",
  day =          "5",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26477",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:09 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 February 2021",
}

@Article{Scoditti:2021:IEL,
  author =       "Stefano Scoditti and Vincenzo Vigna and Eslam Dabbish
                 and Emilia Sicilia",
  title =        "Iodido equatorial ligands influence on the mechanism
                 of action of {Pt(IV)} and {Pt(II)} anti-cancer
                 complexes: a {DFT} computational study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "9",
  pages =        "608--619",
  day =          "5",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26483",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:09 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 January 2021",
}

@Article{Fujimori:2021:EBA,
  author =       "Toshikazu Fujimori and Masato Kobayashi and Tetsuya
                 Taketsugu",
  title =        "Energy-based automatic determination of buffer region
                 in the divide-and-conquer second-order
                 {M{\o}ller--Plesset} perturbation theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "9",
  pages =        "620--629",
  day =          "5",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26486",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:09 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 February 2021",
}

@Article{Trepte:2021:PCD,
  author =       "Kai Trepte and Sebastian Schwalbe",
  title =        "{porE}: a code for deterministic and systematic
                 analyses of porosities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "9",
  pages =        "630--643",
  day =          "5",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26484",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:09 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 January 2021",
}

@Article{Segatta:2021:ISI,
  author =       "Francesco Segatta and Artur Nenov and Daniel R.
                 Nascimento and Niranjan Govind and Shaul Mukamel and
                 Marco Garavelli",
  title =        "{iSPECTRON}: a simulation interface for linear and
                 nonlinear spectra with ab-initio quantum chemistry
                 software",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "9",
  pages =        "644--659",
  day =          "5",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26485",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 12 17:24:09 MST 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 February 2021",
}

@Article{Santos:2021:CI,
  author =       "Lucas {de Azevedo Santos} and Teodorico C. Ramalho and
                 Trevor A. Hamlin and F. Matthias Bickelhaupt",
  title =        "Cover Image",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "10",
  pages =        "C1",
  day =          "15",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26515",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:12 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 March 2021",
}

@Article{Anonymous:2021:IIk,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "10",
  pages =        "661--665",
  day =          "15",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26262",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:12 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 March 2021",
}

@Article{Gangopadhyay:2021:ANP,
  author =       "Ananya Gangopadhyay and Simon Winberg and Kevin J.
                 Naidoo",
  title =        "Anisotropic numerical potentials for coarse-grained
                 modeling from high-speed multidimensional lookup table
                 and interpolation algorithms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "10",
  pages =        "666--675",
  day =          "15",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26487",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:12 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 February 2021",
}

@Article{Jimenez-Gravalos:2021:CEH,
  author =       "Fernando Jim{\'e}nez-Gr{\'a}valos and Miguel Gallegos
                 and {\'A}ngel Mart{\'\i}n Pend{\'a}s and Alexander S.
                 Novikov",
  title =        "Challenging the electrostatic $ \sigma $-hole picture
                 of halogen bonding using minimal models and the
                 interacting quantum atoms approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "10",
  pages =        "676--687",
  day =          "15",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26488",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:12 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 February 2021",
}

@Article{Santos:2021:CBH,
  author =       "Lucas de Azevedo Santos and Prof. Dr. Teodorico C.
                 Ramalho and Dr. Trevor A. Hamlin and Prof. Dr. F.
                 Matthias Bickelhaupt",
  title =        "Chalcogen bonds: Hierarchical ab initio benchmark and
                 density functional theory performance study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "10",
  pages =        "688--698",
  day =          "15",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26489",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:12 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 February 2021",
}

@Article{Khajehpasha:2021:NST,
  author =       "Ehsan Rahmatizad Khajehpasha and Stefan Goedecker and
                 S. Alireza Ghasemi",
  title =        "New strontium titanate polymorphs under high
                 pressure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "10",
  pages =        "699--705",
  day =          "15",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26490",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:12 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 February 2021",
}

@Article{Bates:2021:CIB,
  author =       "Thomas G. Bates and Jurgens H. de Lange and Ignacy
                 Cukrowski",
  title =        "The {CH$ \cdots $HC} interaction in biphenyl is a
                 delocalized, molecular-wide and entirely non-classical
                 interaction: Results from {FALDI} analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "10",
  pages =        "706--718",
  day =          "15",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26491",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:12 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 February 2021",
}

@Article{Tripathy:2021:EEM,
  author =       "Vikrant Tripathy and Arjun Saha and Krishnan
                 Raghavachari",
  title =        "Electrostatically embedded molecules-in-molecules
                 approach and its application to molecular clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "10",
  pages =        "719--734",
  day =          "15",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26492",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:12 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 February 2021",
}

@Article{Anonymous:2021:IIl,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "11",
  pages =        "735--739",
  day =          "30",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26266",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:13 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 March 2021",
}

@Article{Matyszczak:2021:AAN,
  author =       "Grzegorz Matyszczak and Krzysztof Zberecki",
  title =        "Application of artificial neural network and global
                 optimization techniques for high throughput modeling of
                 the crystal structure of stannites and kesterites",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "11",
  pages =        "740--745",
  day =          "30",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26493",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:13 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 February 2021",
}

@Article{Druchok:2021:TEG,
  author =       "Maksym Druchok and Dzvenymyra Yarish and Oleksandr
                 Gurbych and Mykola Maksymenko",
  title =        "Toward efficient generation, correction, and
                 properties control of unique drug-like structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "11",
  pages =        "746--760",
  day =          "30",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26494",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:13 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 February 2021",
}

@Article{Robertson:2021:SPO,
  author =       "Christopher Robertson and Scott Habershon",
  title =        "Simple position and orientation preconditioning scheme
                 for minimum energy path calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "11",
  pages =        "761--770",
  day =          "30",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26495",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:13 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 February 2021",
}

@Article{Yuan:2021:MEH,
  author =       "Yongna Yuan and Shaowei Fu and Dongxu Huo and Wei Su
                 and Ruisheng Zhang and Jiaxuan Wei",
  title =        "Multipolar electrostatics for hairpin and pseudoknots
                 in {RNA}: Improving the accuracy of force field
                 potential energy function",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "11",
  pages =        "771--786",
  day =          "30",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26497",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:13 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 February 2021",
}

@Article{Nikitin:2021:FCS,
  author =       "Alexei Nikitin and Vladislava Milchevskaya and
                 Alexander Lyubartsev",
  title =        "To the fast calculation of the solvation free energy.
                 {Combining} expanded ensembles with {L2MC}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "11",
  pages =        "787--792",
  day =          "30",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26498",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:13 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 February 2021",
}

@Article{Hoffmann:2021:DES,
  author =       "Marvin Hoffmann and Andreas Dreuw",
  title =        "Deciphering excited state properties utilizing
                 algebraic diagrammatic construction schemes of
                 decreasing order",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "11",
  pages =        "793--800",
  day =          "30",
  month =        apr,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26499",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:13 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 February 2021",
}

@Article{Anonymous:2021:IIm,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "12",
  pages =        "801--805",
  day =          "5",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26270",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:13 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 March 2021",
}

@Article{Platonenko:2021:ICD,
  author =       "Alexander Platonenko and Francesco Silvio Gentile and
                 Fabien Pascale and Philippe D'Arco and Roberto Dovesi",
  title =        "Interstitial carbon defects in silicon. {A} quantum
                 mechanical characterization through the infrared and
                 {Raman} spectra",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "12",
  pages =        "806--817",
  day =          "5",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26500",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:13 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 March 2021",
}

@Article{Cuesta:2021:CSR,
  author =       "Sebasti{\'a}n Adolfo Cuesta and Luis Rinc{\'o}n and F.
                 Javier Torres and Vladimir Rodr{\'\i}guez and Jos{\'e}
                 Ram{\'o}n Mora",
  title =        "A computational study of the reaction mechanism
                 involved in the fast cleavage of an unconstrained amide
                 bond assisted by an amine intramolecular nucleophilic
                 attack",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "12",
  pages =        "818--826",
  day =          "5",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:13 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 February 2021",
}

@Article{Luy:2021:EHM,
  author =       "Jan-Niclas Luy and Mahlet Molla and Lisa Pecher and
                 Ralf Tonner",
  title =        "Efficient hierarchical models for reactivity of
                 organic layers on semiconductor surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "12",
  pages =        "827--839",
  day =          "5",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26503",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:13 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 February 2021",
}

@Article{Klein:2021:NIC,
  author =       "Johanna Klein and Paul Fleurat-Lessard and Julien
                 Pilm{\'e}",
  title =        "New insights in chemical reactivity from quantum
                 chemical topology",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "12",
  pages =        "840--854",
  day =          "5",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:13 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 March 2021",
}

@Article{Ramm:2021:EMR,
  author =       "Vicente Ramm and Jehanzeb H. Chaudhry and Christopher
                 D. Cooper",
  title =        "Efficient mesh refinement for the {Poisson--Boltzmann}
                 equation with boundary elements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "12",
  pages =        "855--869",
  day =          "5",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26506",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:13 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 March 2021",
}

@Article{Levina:2021:ERE,
  author =       "Elena O. Levina and Maria G. Khrenova and Vladimir G.
                 Tsirelson",
  title =        "The explicit role of electron exchange in the hydrogen
                 bonded molecular complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "12",
  pages =        "870--882",
  day =          "5",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:13 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 March 2021",
}

@Article{Anonymous:2021:IIn,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "13",
  pages =        "883--887",
  day =          "15",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26274",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:13 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 April 2021",
}

@Article{Yuan:2021:JDF,
  author =       "Fang Yuan and Zhifang Yang and Xiaoying Zhang and
                 Cuiyan Tong and Godefroid Gahungu and Wenliang Li and
                 Jingping Zhang",
  title =        "Judicious design functionalized {3D-COF} to enhance
                 {CO$_2$} adsorption and separation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "13",
  pages =        "888--896",
  day =          "15",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26510",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:13 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 March 2021",
}

@Article{Sixto-Lopez:2021:DRT,
  author =       "Yudibeth Sixto-L{\'o}pez and Marlet
                 Mart{\'\i}nez-Archundia",
  title =        "Drug repositioning to target {NSP15} protein on
                 {SARS-CoV-$2$} as possible {COVID-19} treatment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "13",
  pages =        "897--907",
  day =          "15",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26512",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:13 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 March 2021",
}

@Article{Shen:2021:CCH,
  author =       "Shaojie Shen and Xinyue Jing and Xueying Zhang and
                 Xiaoyan Li and Yanli Zeng",
  title =        "The competition and cooperativity of hydrogen\slash
                 halogen bond and $ \pi $-hole bond involving the
                 heteronuclear ethylene analogues",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "13",
  pages =        "908--916",
  day =          "15",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26513",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:13 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 March 2021",
}

@Article{Haghshenas:2021:DVQ,
  author =       "Hamed Haghshenas and Bita Kaviani and Monireh Firouzeh
                 and Hossein Tavakol",
  title =        "Developing a variation of {3D-QSAR/MD} method in drug
                 design",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "13",
  pages =        "917--929",
  day =          "15",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26514",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:13 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 March 2021",
}

@Article{Walter:2021:MML,
  author =       "Vivien Walter and C{\'e}line Ruscher and Olivier
                 Benzerara and Fabrice Thalmann",
  title =        "\pkg{MLLPA}: a machine learning-assisted {Python}
                 module to study phase-specific events in lipid
                 membranes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "13",
  pages =        "930--943",
  day =          "15",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:13 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib;
                 http://www.math.utah.edu/pub/tex/bib/python.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 March 2021",
}

@Article{Andreadi:2021:PSS,
  author =       "Nikolai Andreadi and Artem Mitrofanov and Artem
                 Eliseev and Petr Matveev and Stepan Kalmykov and
                 Vladimir Petrov",
  title =        "\pkg{PyRad}: A software shell for simulating
                 radiolysis with \pkg{Qball} package",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "13",
  pages =        "944--950",
  day =          "15",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26509",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:13 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib;
                 http://www.math.utah.edu/pub/tex/bib/python.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 March 2021",
}

@Article{Bremond:2021:CI,
  author =       "{\'E}ric Br{\'e}mond and Alistar Ottochian and
                 {\'A}ngel Jos{\'e} P{\'e}rez-Jim{\'e}nez and Ilaria
                 Ciofini and Giovanni Scalmani and Michael J. Frisch and
                 Juan Carlos Sancho-Garc{\'\i}a and Carlo Adamo",
  title =        "Cover Image",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "14",
  pages =        "",
  day =          "30",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26543",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:14 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 April 2021",
}

@Article{Anonymous:2021:IIo,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "14",
  pages =        "951--955",
  day =          "30",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26278",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:14 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 April 2021",
}

@Article{Higo:2021:GEM,
  author =       "Junichi Higo and Hajime Takashima and Yoshifumi
                 Fukunishi and Atsushi Yoshimori",
  title =        "Generalized-ensemble method study: A helix-mimetic
                 compound inhibits protein--protein interaction by
                 long-range and short-range intermolecular
                 interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "14",
  pages =        "956--969",
  day =          "30",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26516",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:14 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 March 2021",
}

@Article{Bremond:2021:ACI,
  author =       "{\'E}ric Br{\'e}mond and Alistar Ottochian and
                 {\'A}ngel Jos{\'e} P{\'e}rez-Jim{\'e}nez and Ilaria
                 Ciofini and Giovanni Scalmani and Michael J. Frisch and
                 Juan Carlos Sancho-Garc{\'\i}a and Carlo Adamo",
  title =        "Assessing challenging intra- and inter-molecular
                 charge-transfer excitations energies with double-hybrid
                 density functionals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "14",
  pages =        "970--981",
  day =          "30",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26517",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:14 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 March 2021",
}

@Article{Chilkuri:2021:CMP,
  author =       "Vijay Gopal Chilkuri and Frank Neese",
  title =        "Comparison of many-particle representations for
                 selected-{CI} {I}: a tree based approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "14",
  pages =        "982--1005",
  day =          "30",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26518",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:14 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 March 2021",
}

@Article{Donyapour:2021:CPU,
  author =       "Nazanin Donyapour and Matthew Hirn and Alex Dickson",
  title =        "\pkg{ClassicalGSG}: Prediction of {$ \log P $} using
                 classical molecular force fields and geometric
                 scattering for graphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "14",
  pages =        "1006--1017",
  day =          "30",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26519",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:14 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 March 2021",
}

@Article{Geindre:2021:NLR,
  author =       "Hugo Geindre and Abdul-Rahman Allouche and Daniel
                 Pel{\'a}ez",
  title =        "Non long-range corrected density functionals
                 incorrectly describe the intensity of the {C--H}
                 stretching band in polycyclic aromatic hydrocarbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "14",
  pages =        "1018--1027",
  day =          "30",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26520",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:14 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 March 2021",
}

@Article{Crowet:2021:LDD,
  author =       "Jean-Marc Crowet and S{\'e}bastien Buchoux and Nicolas
                 Belloy and Catherine Sarazin and Laurence Lins and
                 Manuel Dauchez",
  title =        "{LIMONADA}: A database dedicated to the simulation of
                 biological membranes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "14",
  pages =        "1028--1033",
  day =          "30",
  month =        may,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26511",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:14 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 March 2021",
}

@Article{Anonymous:2021:IIp,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "15",
  pages =        "1035--1039",
  day =          "5",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26282",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:14 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 April 2021",
}

@Article{Maszota-Zieleniak:2021:ERE,
  author =       "Martyna Maszota-Zieleniak and Mateusz Marcisz and
                 Ma{\l}gorzata M. Kogut and Till Siebenmorgen and Martin
                 Zacharias and Sergey A. Samsonov",
  title =        "Evaluation of replica exchange with repulsive scaling
                 approach for docking glycosaminoglycans",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "15",
  pages =        "1040--1053",
  day =          "5",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26496",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:14 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 March 2021",
}

@Article{Tirri:2021:CMC,
  author =       "Bernardino Tirri and Gloria Mazzone and Alistar
                 Ottochian and Jer{\^o}me Gomar and Umberto Raucci and
                 Carlo Adamo and Ilaria Ciofini",
  title =        "A combined {Monte Carlo\slash DFT} approach to
                 simulate {UV}-vis spectra of molecules and aggregates:
                 Merocyanine dyes as a case study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "15",
  pages =        "1054--1063",
  day =          "5",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:14 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 April 2021",
}

@Article{Laun:2021:BCC,
  author =       "Joachim Laun and Thomas Bredow",
  title =        "{BSSE}-corrected consistent {Gaussian} basis sets of
                 triple-zeta valence with polarization quality of the
                 sixth period for solid-state calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "15",
  pages =        "1064--1072",
  day =          "5",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26521",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:14 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 March 2021",
}

@Article{Andoh:2021:AMM,
  author =       "Yoshimichi Andoh and Shin-ichi Ichikawa and Tatsuya
                 Sakashita and Noriyuki Yoshii and Susumu Okazaki",
  title =        "Algorithm to minimize {MPI} communications in the
                 parallelized fast multipole method combined with
                 molecular dynamics calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "15",
  pages =        "1073--1087",
  day =          "5",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26524",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:14 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib;
                 http://www.math.utah.edu/pub/tex/bib/pvm.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 March 2021",
}

@Article{Hayes:2021:SPG,
  author =       "Ryan L. Hayes and Charles L. {Brooks III}",
  title =        "A strategy for proline and glycine mutations to
                 proteins with alchemical free energy calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "15",
  pages =        "1088--1094",
  day =          "5",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26525",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:14 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 April 2021",
}

@Article{Flachsenberg:2021:LOS,
  author =       "Florian Flachsenberg and Matthias Rarey",
  title =        "\pkg{LSLOpt}: An open-source implementation of the
                 step-length controlled {LSL-BFGS} algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "15",
  pages =        "1095--1100",
  day =          "5",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26522",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon May 17 16:26:14 MDT 2021",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 April 2021",
}

@Article{Gorantla:2021:CI,
  author =       "Sai Manoj N. V. T. Gorantla and Pattiyil Parameswaran
                 and Kartik Chandra Mondal",
  title =        "Cover Image",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "16",
  pages =        "",
  day =          "15",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26691",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:46 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2021",
}

@Article{Anonymous:2021:IIq,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "16",
  pages =        "1101--1105",
  day =          "15",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26286",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:46 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2021",
}

@Article{Safi:2021:BCP,
  author =       "Zaki S. Safi and Nuha Wazzan",
  title =        "Benchmark calculations of proton affinity and
                 gas-phase basicity using multilevel ({G4} and {G3B3}),
                 {B3LYP} and {MP2} computational methods of
                 para-substituted benzaldehyde compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "16",
  pages =        "1106--1117",
  day =          "15",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26538",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:46 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 April 2021",
}

@Article{Martinez-Araya:2021:DPR,
  author =       "Jorge I. Mart{\'\i}nez-Araya and Christophe Morell",
  title =        "The density polarization reveals directions of
                 electron displacements due to the substituent effect:
                 Analysis performed on a metal-organic {Mo-Oxo}
                 catalyst",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "16",
  pages =        "1118--1125",
  day =          "15",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26526",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:46 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 April 2021",
}

@Article{Tzeli:2021:QCB,
  author =       "Demeter Tzeli",
  title =        "Quadruple chemical bonding in the diatomic anions
                 {TcN$^-$}, {RuC$^-$}, {RhB$^-$}, and {PdBe$^-$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "16",
  pages =        "1126--1137",
  day =          "15",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26527",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:46 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 April 2021",
}

@Article{Priyadarsini:2021:CFP,
  author =       "Adyasa Priyadarsini and Bhabani S. Mallik",
  title =        "Comparative first principles-based molecular dynamics
                 study of catalytic mechanism and reaction energetics of
                 water oxidation reaction on {2D}-surface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "16",
  pages =        "1138--1149",
  day =          "15",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26528",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:46 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 April 2021",
}

@Article{Palmeiro:2021:EM,
  author =       "Ra{\'u}l Palmeiro and Obis Casta{\~n}o",
  title =        "[10]annulene: Electrocyclization mechanisms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "16",
  pages =        "1150--1158",
  day =          "15",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26529",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:46 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 April 2021",
}

@Article{Gorantla:2021:SGE,
  author =       "Sai Manoj N. V. T. Gorantla and Pattiyil Parameswaran
                 and Kartik Chandra Mondal",
  title =        "Stabilization of group 14 elements {E = C, Si, Ge} by
                 hetero-bileptic ligands {cAAC}, {MCO}$_n$ with
                 push-pull mechanism",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "16",
  pages =        "1159--1177",
  day =          "15",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26530",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:46 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 April 2021",
}

@Article{Anonymous:2021:IIr,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "17",
  pages =        "1179--1183",
  day =          "30",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26694",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:47 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 May 2021",
}

@Article{Vyboishchikov:2021:FNI,
  author =       "Sergei F. Vyboishchikov and Alexander A. Voityuk",
  title =        "Fast non-iterative calculation of solvation energies
                 for water and non-aqueous solvents",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "17",
  pages =        "1184--1194",
  day =          "30",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26531",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:47 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 April 2021",
}

@Article{Kacka-Zych:2021:UMM,
  author =       "Agnieszka Kacka-Zych and Radomir Jasi{\'n}ski",
  title =        "Understanding the molecular mechanism of $ \gamma
                 $-elimination of nitrous acid in the framework of the
                 molecular electron density theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "17",
  pages =        "1195--1203",
  day =          "30",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26532",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:47 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 April 2021",
}

@Article{Jia:2021:FEC,
  author =       "Xiangyu Jia and Hu Ge and Ye Mei",
  title =        "Free energy change estimation: The Divide and Conquer
                 {MBAR} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "17",
  pages =        "1204--1211",
  day =          "30",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26533",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:47 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 April 2021",
}

@Article{Luise:2021:MUV,
  author =       "Davide Luise and Liam Wilbraham and Fr{\'e}d{\'e}ric
                 Labat and Ilaria Ciofini",
  title =        "Modeling {UV-Vis} spectra of low dimensional materials
                 using electrostatic embedding: The case of {CdSe}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "17",
  pages =        "1212--1224",
  day =          "30",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26534",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:47 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 May 2021",
}

@Article{Dias-da-Silva:2021:EBT,
  author =       "Gabriela Dias-da-Silva and Rodrigo L. O. R. Cunha and
                 Mauricio D. Coutinho-Neto",
  title =        "Equilibrium between tri- and tetra-coordinate
                 chalcogenuranes is critical for cysteine protease
                 inhibition",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "17",
  pages =        "1225--1235",
  day =          "30",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26535",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:47 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 April 2021",
}

@Article{Kiani:2021:MLE,
  author =       "Pirouz Kiani and Elaine S. Dodsworth and A. B. P.
                 Lever and William J. Pietro",
  title =        "Modeling ligand electrochemical parameters by
                 repulsion-corrected eigenvalues",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "17",
  pages =        "1236--1242",
  day =          "30",
  month =        jun,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26536",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:47 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 April 2021",
}

@Article{Anonymous:2021:IIs,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "18",
  pages =        "1243--1247",
  day =          "5",
  month =        jul,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26295",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:47 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 May 2021",
}

@Article{Zahn:2021:BDF,
  author =       "Sarah L. V. Zahn and Ole Hammerich and Poul Erik
                 Hansen and Stephan P. A. Sauer",
  title =        "The best density functional theory functional for the
                 prediction of {$^1$H} and {$^{13}$C} chemical shifts of
                 protonated alkylpyrroles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "18",
  pages =        "1248--1262",
  day =          "5",
  month =        jul,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26540",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:47 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 April 2021",
}

@Article{Pechlaner:2021:UMT,
  author =       "Maria Pechlaner and Chris Oostenbrink and Wilfred F.
                 van Gunsteren",
  title =        "On the use of multiple-time-step algorithms to save
                 computing effort in molecular dynamics simulations of
                 proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "18",
  pages =        "1263--1282",
  day =          "5",
  month =        jul,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26541",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:47 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 May 2021",
}

@Article{Henkel:2021:UEC,
  author =       "Pascal Henkel and Doreen Mollenhauer",
  title =        "Uncertainty of exchange-correlation functionals in
                 density functional theory calculations for
                 lithium-based solid electrolytes on the case study of
                 lithium phosphorus oxynitride",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "18",
  pages =        "1283--1295",
  day =          "5",
  month =        jul,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26546",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:47 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 May 2021",
}

@Article{Nacereddine:2021:CIS,
  author =       "Abdelmalek Khorief Nacereddine and Lynda Merzoud and
                 Christophe Morell and Henry Chermette",
  title =        "A computational investigation of the selectivity and
                 mechanism of the {Lewis} acid catalyzed
                 oxa-{Diels--Alder} cycloaddition of substituted diene
                 with benzaldehyde",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "18",
  pages =        "1296--1311",
  day =          "5",
  month =        jul,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26547",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:47 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 April 2021",
}

@Article{Eidi:2021:HOH,
  author =       "Mohammadreza Eidi and Mohsen Vafaee and Hamed Koochaki
                 Kelardeh and Alexandra Landsman",
  title =        "High-order harmonic generation by static coherent
                 states method in single-electron atomic and molecular
                 systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "18",
  pages =        "1312--1320",
  day =          "5",
  month =        jul,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26549",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:47 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 May 2021",
}

@Article{DeFever:2021:MCC,
  author =       "Ryan S. DeFever and Ray A. Matsumoto and Alexander W.
                 Dowling and Peter T. Cummings and Edward J. Maginn",
  title =        "{MoSDeF} {Cassandra}: a complete {Python} interface
                 for the {Cassandra} {Monte Carlo} software",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "18",
  pages =        "1321--1331",
  day =          "5",
  month =        jul,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26544",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:47 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib;
                 http://www.math.utah.edu/pub/tex/bib/python.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 April 2021",
}

@Article{Anonymous:2021:IIt,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "19",
  pages =        "1333--1337",
  day =          "15",
  month =        jul,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26297",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:48 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 June 2021",
}

@Article{Weinhold:2021:CSW,
  author =       "Frank Weinhold and Eric D. Glendening",
  title =        "Comment on {``Superposition of Waves or Densities:
                 Which Is the Nature of Chemical Resonance?'' [J.
                 Comput. Chem. 2021, {\bf 42}, 412--417]}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "19",
  pages =        "1338--1340",
  day =          "15",
  month =        jul,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26696",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:48 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 May 2021",
}

@Article{Wang:2021:RCS,
  author =       "Yang Wang",
  title =        "Response to comment on {``Superposition of waves or
                 densities: Which is the nature of chemical
                 resonance?''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "19",
  pages =        "1341--1343",
  day =          "15",
  month =        jul,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26523",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:48 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 May 2021",
}

@Article{Dong:2021:DHP,
  author =       "Hieu C. Dong and Thi H. Ho and Thu M. Nguyen and
                 Yoshiyuki Kawazoe and Hung M. Le",
  title =        "Dissociation of hydrogen peroxide in water and
                 methanol through a biased molecular dynamics
                 investigation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "19",
  pages =        "1344--1353",
  day =          "15",
  month =        jul,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26539",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:48 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 May 2021",
}

@Article{Hokmi:2021:CSN,
  author =       "Samaneh Hokmi and Sadegh Salehzadeh and Yasin
                 Gholiee",
  title =        "The comparison of structure, nature of bond, and
                 electronic transitions in {[M($ \eta^5$-Cp)($
                 \eta^5$-C$_{60}$Me$_5$)] (M = Fe$^{2+}$, Ru$^{2+}$,
                 Os$^{2+}$)} hybrids and corresponding metallocenes; a
                 theoretical study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "19",
  pages =        "1354--1363",
  day =          "15",
  month =        jul,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26542",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:48 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 May 2021",
}

@Article{Merzoud:2021:UID,
  author =       "Lynda Merzoud and Fr{\'e}d{\'e}ric Gu{\'e}gan and
                 Henry Chermette and Christophe Morell",
  title =        "Understanding the intermolecular {Diels--Alder}
                 cycloaddition promotion: Activation strain model\slash
                 energy decomposition analysis model and conceptual
                 density functional theory viewpoints",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "19",
  pages =        "1364--1372",
  day =          "15",
  month =        jul,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26548",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:48 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 May 2021",
}

@Article{Prasad:2021:EES,
  author =       "Samarjeet Prasad and Andrew C. Simmonett and Rub{\'e}n
                 Meana-Pa{\~n}eda and Bernard R. Brooks",
  title =        "The {Extended Eighth-Shell} method for periodic
                 boundary conditions with rotational symmetry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "19",
  pages =        "1373--1383",
  day =          "15",
  month =        jul,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26545",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:48 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 May 2021",
}

@Article{Anonymous:2021:IIu,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "20",
  pages =        "1385--1389",
  day =          "30",
  month =        jul,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:48 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 June 2021",
}

@Article{Casier:2021:HLG,
  author =       "Bastien Casier and Mauricio Chagas da Silva and
                 Michael Badawi and Fabien Pascale and Tom{\'a}s Bucko
                 and S{\'e}bastien Leb{\`e}gue and Dario Rocca",
  title =        "Hybrid localized graph kernel for machine learning
                 energy-related properties of molecules and solids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "20",
  pages =        "1390--1401",
  day =          "30",
  month =        jul,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26550",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:48 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 May 2021",
}

@Article{Schieschke:2021:GDE,
  author =       "Nils Schieschke and Beatrix M. Bold and Philipp M.
                 Dohmen and Daniel Wehl and Marvin Hoffmann and Andreas
                 Dreuw and Marcus Elstner and Sebastian H{\"o}fener",
  title =        "Geometry dependence of excitonic couplings and the
                 consequences for configuration-space sampling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "20",
  pages =        "1402--1418",
  day =          "30",
  month =        jul,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26552",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:48 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 May 2021",
}

@Article{Hutcheson:2021:DGE,
  author =       "Anders Hutcheson and Alexander Christian Paul and Rolf
                 H. Myhre and Henrik Koch and Ida-Marie H{\o}yvik",
  title =        "Describing ground and excited state potential energy
                 surfaces for molecular photoswitches using coupled
                 cluster models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "20",
  pages =        "1419--1429",
  day =          "30",
  month =        jul,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26553",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:48 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 May 2021",
}

@Article{Gresh:2021:MCP,
  author =       "Nohad Gresh and David Perahia",
  title =        "Multimolecular complexes of the phosphodiester anion
                 with {Zn(II)} or {Mg(II)} and water molecules ---
                 Preliminary validations of a polarizable potential by
                 ab initio quantum chemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "20",
  pages =        "1430--1446",
  day =          "30",
  month =        jul,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26555",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:48 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 June 2021",
}

@Article{Ishioka:2021:UGP,
  author =       "Sora Ishioka and Itsuki Miyazato and Lauren Takahashi
                 and Thanh Nhat Nguyen and Toshiaki Taniike and Keisuke
                 Takahashi",
  title =        "Unveiling gas-phase oxidative coupling of methane via
                 data analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "20",
  pages =        "1447--1451",
  day =          "30",
  month =        jul,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26554",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:48 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 May 2021",
}

@Article{Chirico:2021:PQC,
  author =       "Nicola Chirico and Alessandro Sangion and Paola
                 Gramatica and Linda Bertato and Ilaria Casartelli and
                 Ester Papa",
  title =        "\pkg{QSARINS-Chem} standalone version: a new
                 platform-independent software to profile chemicals for
                 physico-chemical properties, fate, and toxicity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "20",
  pages =        "1452--1460",
  day =          "30",
  month =        jul,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26551",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:48 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 May 2021",
}

@Article{Anonymous:2021:IIv,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "21",
  pages =        "1461--1465",
  day =          "5",
  month =        aug,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:48 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 June 2021",
}

@Article{Arroyuelo:2021:EQP,
  author =       "Agustina Arroyuelo and Jorge A. Vila and Osvaldo A.
                 Martin",
  title =        "Exploring the quality of protein structural models
                 from a {Bayesian} perspective",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "21",
  pages =        "1466--1474",
  day =          "5",
  month =        aug,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26556",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:48 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 May 2021",
}

@Article{Shao:2021:LCA,
  author =       "Jingjing Shao and Beate Paulus and Jean Christophe
                 Tremblay",
  title =        "Local current analysis on defective zigzag graphene
                 nanoribbons devices for biosensor material
                 applications",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "21",
  pages =        "1475--1485",
  day =          "5",
  month =        aug,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26557",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:48 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 May 2021",
}

@Article{Li:2021:APP,
  author =       "Musen Li and Jeffrey R. Reimers and Michael J. Ford
                 and Rika Kobayashi and Roger D. Amos",
  title =        "Accurate prediction of the properties of materials
                 using the {CAM-B3LYP} density functional",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "21",
  pages =        "1486--1497",
  day =          "5",
  month =        aug,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26558",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:48 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 May 2021",
}

@Article{Tchougreeff:2021:SSQ,
  author =       "Andrei Tchougr{\'e}eff and Evgeny Plekhanov and
                 Richard Dronskowski",
  title =        "Solid-state quantum chemistry with {$ \Theta \Phi $}
                 ({ThetaPhi}): Spin-liquids, superconductors, and
                 magnetic superstructures made computationally
                 available",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "21",
  pages =        "1498--1513",
  day =          "5",
  month =        aug,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26561",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:48 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 May 2021",
}

@Article{Gui:2021:ELM,
  author =       "Shaojun Gui and Ling Jiang and Zhi-Feng Liu",
  title =        "Evolution of the linker in microhydrated hydrogen
                 dinitrate anions: From {H$^+$} to {H$_5$O$_2^+$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "21",
  pages =        "1514--1525",
  day =          "5",
  month =        aug,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26560",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:48 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 May 2021",
}

@Article{Alonso-Gil:2021:PMS,
  author =       "Santiago Alonso-Gil",
  title =        "\pkg{MonteCarbo}: a software to generate and dock
                 multifunctionalized ring molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "21",
  pages =        "1526--1534",
  day =          "5",
  month =        aug,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26559",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:48 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 May 2021",
}

@Article{Anonymous:2021:IIw,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "22",
  pages =        "1535--1539",
  day =          "15",
  month =        aug,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:49 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 June 2021",
}

@Article{Pinto:2021:MCP,
  author =       "{\'E}derson Sales Moreira Pinto and Bruno C{\'e}sar
                 Feltes and Conrado Pedebos and M{\'a}rcio Dorn",
  title =        "Modifying the catalytic preference of alpha-amylase
                 toward $n$-alkanes for bioremediation purposes using
                 {\em in silico\/} strategies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "22",
  pages =        "1540--1551",
  day =          "15",
  month =        aug,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26562",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:49 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 May 2021",
}

@Article{Wilson:2021:CMN,
  author =       "Leighton Wilson and Robert Krasny",
  title =        "Comparison of the {MSMS} and {NanoShaper} molecular
                 surface triangulation codes in the {TABI}
                 {Poisson--Boltzmann} solver",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "22",
  pages =        "1552--1560",
  day =          "15",
  month =        aug,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26692",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:49 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 May 2021",
}

@Article{Saleh:2021:NHD,
  author =       "Marwa A. Saleh and Mohamed A. El-Badry and Rogy R. Ezz
                 Eldin",
  title =        "Novel 6-hydroxyquinolinone derivatives: Design,
                 synthesis, antimicrobial evaluation, in silico study
                 and toxicity profiling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "22",
  pages =        "1561--1578",
  day =          "15",
  month =        aug,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26693",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:49 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 May 2021",
}

@Article{Lubecka:2021:EAE,
  author =       "Emilia A. Lubecka and Adam Liwo",
  title =        "{ESCASA}: Analytical estimation of atomic coordinates
                 from coarse-grained geometry for
                 nuclear-magnetic-resonance-assisted protein structure
                 modeling. {I}. {Backbone} and {H$^\beta $} protons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "22",
  pages =        "1579--1589",
  day =          "15",
  month =        aug,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26695",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:49 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 May 2021",
}

@Article{Karton:2021:EDF,
  author =       "Amir Karton and Peter R. Spackman",
  title =        "Evaluation of density functional theory for a large
                 and diverse set of organic and inorganic equilibrium
                 structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "22",
  pages =        "1590--1601",
  day =          "15",
  month =        aug,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26698",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:49 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 June 2021",
}

@Article{Valencia:2021:NDG,
  author =       "Hubert Okadome Valencia and Busheng Wang and Gilles
                 Frapper and Andrew Lloyd Rohl",
  title =        "New developments in the {GDIS} simulation package:
                 Integration of {VASP} and {USPEX}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "22",
  pages =        "1602--1626",
  day =          "15",
  month =        aug,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26697",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:49 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 June 2021",
}

@Article{Anonymous:2021:IIx,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "23",
  pages =        "1627--1631",
  day =          "5",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26314",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:49 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 July 2021",
}

@Article{Andersson:2021:PCC,
  author =       "Rasmus Andersson and Fabian {\AA}r{\'e}n and Alejandro
                 A. Franco and Patrik Johansson",
  title =        "\pkg{CHAMPION}: {Chalmers} hierarchical atomic,
                 molecular, polymeric and ionic analysis toolkit",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "23",
  pages =        "1632--1642",
  day =          "5",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26699",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:49 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 June 2021",
}

@Article{Koehl:2021:PEN,
  author =       "Patrice Koehl and Henri Orland and Marc Delarue",
  title =        "Parameterizing elastic network models to capture the
                 dynamics of proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "23",
  pages =        "1643--1661",
  day =          "5",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26701",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:49 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 June 2021",
}

@Article{Nakatani:2021:AVE,
  author =       "Kaho Nakatani and Masahiro Higashi and Ryoichi Fukuda
                 and Hirofumi Sato",
  title =        "An analysis of valence electronic structure from a
                 viewpoint of resonance theory: Tautomerization of
                 formamide and diazadiboretidine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "23",
  pages =        "1662--1669",
  day =          "5",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26703",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:49 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 June 2021",
}

@Article{Sun:2021:EMB,
  author =       "Han Sun and Wei Chen and Lin Chen and Wenqing Zheng",
  title =        "Exploring the molecular basis of {UG}-rich {RNA}
                 recognition by the human splicing factor {TDP-43} using
                 molecular dynamics simulation and free energy
                 calculation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "23",
  pages =        "1670--1680",
  day =          "5",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26704",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:49 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 June 2021",
}

@Article{Gomez:2021:LAF,
  author =       "Tatiana G{\'o}mez and Patricio Fuentealba and
                 Andr{\'e}s Robles-Navarro and Carlos C{\'a}rdenas",
  title =        "Links among the {Fukui} potential, the alchemical
                 hardness and the local hardness of an atom in a
                 molecule",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "23",
  pages =        "1681--1688",
  day =          "5",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26705",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:49 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 June 2021",
}

@Article{Lourenco:2021:MDS,
  author =       "Tuanan C. Louren{\c{c}}o and Mahsa Ebadi and Matthew
                 J. Panzer and Daniel Brandell and Luciano T. Costa",
  title =        "A molecular dynamics study of a fully zwitterionic
                 copolymer\slash ionic liquid-based electrolyte:
                 {Li$^+$} transport mechanisms and ionic interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "23",
  pages =        "1689--1703",
  day =          "5",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26706",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:49 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 June 2021",
}

@Article{Anonymous:2021:IIy,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "24",
  pages =        "1705--1709",
  day =          "15",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26318",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 July 2021",
}

@Article{Khatri:2021:FPB,
  author =       "Vikas Khatri and Harender S. Dhattarwal and Hemant K.
                 Kashyap and Gurmeet Singh",
  title =        "First-principles based theoretical investigation of
                 impact of polyolefin structure on photooxidation
                 behavior",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "24",
  pages =        "1710--1719",
  day =          "15",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26702",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 June 2021",
}

@Article{Doi:2021:SLO,
  author =       "Hideo Doi and Kazuaki Z. Takahashi and Takeshi
                 Aoyagi",
  title =        "Searching for local order parameters to classify water
                 structures at triple points",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "24",
  pages =        "1720--1727",
  day =          "15",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26707",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 June 2021",
}

@Article{Dutta:2021:RDP,
  author =       "Moumita Dutta and Hemant Kumar Srivastava and Akshai
                 Kumar",
  title =        "Rational design of pincer-nickel complexes for
                 catalytic cyanomethylation of benzaldehyde: a
                 systematic {DFT} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "24",
  pages =        "1728--1735",
  day =          "15",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26708",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 June 2021",
}

@Article{Rajasekhar:2021:EPI,
  author =       "Sreerama Rajasekhar and Ramanathan Karuppasamy and
                 Kaushik Chanda",
  title =        "Exploration of potential inhibitors for tuberculosis
                 via structure-based drug design, molecular docking, and
                 molecular dynamics simulation studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "24",
  pages =        "1736--1749",
  day =          "15",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26712",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 July 2021",
}

@Article{Schaefer:2021:SCB,
  author =       "Anthony J. Schaefer and Victoria M. Ingman and Steven
                 E. Wheeler",
  title =        "{SEQCROW}: a {ChimeraX} bundle to facilitate quantum
                 chemical applications to complex molecular systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "24",
  pages =        "1750--1754",
  day =          "15",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26700",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 June 2021",
}

@Article{Lee:2021:PPB,
  author =       "In Seong Lee and Jong-Kwon Ha and Daeho Han and Tae In
                 Kim and Sung Wook Moon and Seung Kyu Min",
  title =        "{PyUNIxMD}: a {Python}-based excited state molecular
                 dynamics package",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "24",
  pages =        "1755--1766",
  day =          "15",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26711",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 July 2021",
}

@Article{Kondo:2021:CI,
  author =       "Tomomi Kondo and Takehiko Sasaki and Motoyuki Shiga",
  title =        "Cover Image",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "25",
  pages =        "i--i",
  day =          "30",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26730",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 August 2021",
}

@Article{Anonymous:2021:IIz,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "25",
  pages =        "1767--1771",
  day =          "30",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26321",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 August 2021",
}

@Article{Pagola:2021:PAG,
  author =       "Gabriel I. Pagola and Marta B. Ferraro and Patricio F.
                 Provasi and Stefano Pelloni and Paolo Lazzeretti",
  title =        "Physical achirality in geometrically chiral rotamers
                 of hydrazine and boranylborane molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "25",
  pages =        "1772--1782",
  day =          "30",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26709",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 July 2021",
}

@Article{Kondo:2021:MSD,
  author =       "Tomomi Kondo and Takehiko Sasaki and Motoyuki Shiga",
  title =        "The mechanism of sorbitol dehydration in hot acidic
                 solutions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "25",
  pages =        "1783--1791",
  day =          "30",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26710",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 July 2021",
}

@Article{Pomogaeva:2021:ISL,
  author =       "Anna V. Pomogaeva and Alexey Y. Timoshkin",
  title =        "Influence of the solvent on the {Lewis} acidity of
                 antimony pentahalides and group 13 {Lewis} acids toward
                 acetonitrile and pyridine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "25",
  pages =        "1792--1802",
  day =          "30",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26713",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 July 2021",
}

@Article{DeSimone:2021:PPH,
  author =       "Bruna Clara {De Simone} and Marta Erminia Alberto and
                 Nino Russo and Marirosa Toscano",
  title =        "Photophysical properties of heavy atom containing
                 tetrasulfonyl phthalocyanines as possible
                 photosensitizers in photodynamic therapy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "25",
  pages =        "1803--1808",
  day =          "30",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26714",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 July 2021",
}

@Article{Frazee:2021:IIP,
  author =       "Nicolas Frazee and Blake Mertz",
  title =        "Intramolecular interactions play key role in
                 stabilization of {pHLIP} at acidic conditions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "25",
  pages =        "1809--1816",
  day =          "30",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26719",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 July 2021",
}

@Article{Nakamura:2021:CGE,
  author =       "Taiji Nakamura and Tamotsu Uchiyama and Takako Kudo",
  title =        "Comparison of group 14 elements in $ s p^3 $ and $ s
                 p^2 $ environment by fragment structure energy
                 analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "25",
  pages =        "1817--1825",
  day =          "30",
  month =        sep,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26718",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 July 2021",
}

@Article{Anonymous:2021:IIba,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "26",
  pages =        "1827--1831",
  day =          "5",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26325",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 August 2021",
}

@Article{Nakov:2021:PAA,
  author =       "Svetoslav Nakov and Ekaterina Sobakinskaya and Thomas
                 Renger and Johannes Kraus",
  title =        "\pkg{ARGOS}: an adaptive refinement goal-oriented
                 solver for the linearized {Poisson--Boltzmann}
                 equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "26",
  pages =        "1832--1860",
  day =          "5",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26716",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 July 2021",
}

@Article{PhD:2021:INI,
  author =       "Surjeet Verma PhD and Chirag N. Patel PhD and Muktesh
                 Chandra PhD",
  title =        "Identification of novel inhibitors of {SARS-CoV-2}
                 main protease (M$^{\rm pro}$) from \bioname{Withania}
                 sp. by molecular docking and molecular dynamics
                 simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "26",
  pages =        "1861--1872",
  day =          "5",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26717",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 July 2021",
}

@Article{Mkadmh:2021:SID,
  author =       "Ahmed M. Mkadmh and Zaki S. Safi and Adnan A. Elkhaldy
                 and Richard J. Staples and Savas Kaya and Goncag{\"u}l
                 Serdaroglu",
  title =        "Synthesis, identification, density functional and
                 {Hirshfeld} surface studies of
                 2,2'-disulfanediylbis(tetrahydro-{$ 4 H
                 $}-cyclopenta[$d$][1,3,2]dioxaphosphole-2-sulfide)",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "26",
  pages =        "1873--1884",
  day =          "5",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26720",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 July 2021",
}

@Article{Menzel:2021:EWI,
  author =       "Jan Paul Menzel and Martijn Kloppenburg and Jelena
                 Beli{\'c} and Huub J. M. de Groot and Lucas Visscher
                 and Francesco Buda",
  title =        "Efficient workflow for the investigation of the
                 catalytic cycle of water oxidation catalysts: Combining
                 {GFN-xTB} and density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "26",
  pages =        "1885--1894",
  day =          "5",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26721",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 July 2021",
}

@Article{Milovanovic:2021:SLC,
  author =       "Milan Milovanovi{\'c}",
  title =        "Small lithium-chloride clusters: Superalkalis,
                 superhalogens, supersalts and nanocrystals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "26",
  pages =        "1895--1904",
  day =          "5",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26722",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 July 2021",
}

@Article{Toutounji:2021:ESD,
  author =       "Mohamad Toutounji",
  title =        "Excited state distribution function for probing
                 {Herzberg--Teller} vibronic coupling using linear
                 optical response theory: Application to glassy {\em
                 pheophytin a}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "26",
  pages =        "1905--1913",
  day =          "5",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26724",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:50 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 July 2021",
}

@Article{Chao:2021:CI,
  author =       "Zhen Chao and Dexuan Xie",
  title =        "Cover Image",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "27",
  pages =        "i--i",
  day =          "15",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26749",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:51 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 August 2021",
}

@Article{Anonymous:2021:IIbb,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "27",
  pages =        "1915--1919",
  day =          "15",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26329",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:51 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 August 2021",
}

@Article{Ma:2021:IES,
  author =       "Zhifeng Ma and Naoki Nakatani and Masahiko Hada",
  title =        "Insights into the electronic structure and mechanism
                 of norcarane hydroxylation by {OxoMn(V)} porphyrin
                 complexes: a density functional theory study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "27",
  pages =        "1920--1928",
  day =          "15",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26715",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:51 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 August 2021",
}

@Article{Chao:2021:IPN,
  author =       "Zhen Chao and Dexuan Xie",
  title =        "An improved {Poisson--Nernst--Planck} ion channel
                 model and numerical studies on effects of boundary
                 conditions, membrane charges, and bulk concentrations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "27",
  pages =        "1929--1943",
  day =          "15",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26723",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:51 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 August 2021",
}

@Article{Nair:2021:RAO,
  author =       "Akhil S. Nair and Anakuthil Anoop and Rajeev Ahuja and
                 Biswarup Pathak",
  title =        "Role of atomicity in the oxygen reduction reaction
                 activity of platinum sub nanometer clusters: a global
                 optimization study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "27",
  pages =        "1944--1958",
  day =          "15",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26725",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:51 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 July 2021",
}

@Article{Garcia-Rates:2021:ISD,
  author =       "Miquel Garcia-Rat{\'e}s and Ute Becker and Frank
                 Neese",
  title =        "Implicit solvation in domain based pair natural
                 orbital coupled cluster ({DLPNO--CCSD}) theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "27",
  pages =        "1959--1973",
  day =          "15",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26726",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:51 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 August 2021",
}

@Article{Ramos:2021:DFF,
  author =       "Chloe Ramos and Jeremiah Muehlbrad and Benjamin G.
                 Janesko",
  title =        "Density functionals with full nonlocal exchange,
                 nonlocal rung-3.5 correlation, and {D3} dispersion:
                 Combined accuracy for general main-group
                 thermochemistry, kinetics, and noncovalent
                 interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "27",
  pages =        "1974--1981",
  day =          "15",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26728",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:51 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 August 2021",
}

@Article{Kar:2021:AFA,
  author =       "Moumita Kar and Atish Ghosh and Ritabrata Sarkar and
                 Sougata Pal and Pranab Sarkar",
  title =        "Arene and functionalized arene based two dimensional
                 organic-inorganic hybrid perovskites for photovoltaic
                 applications",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "27",
  pages =        "1982--1990",
  day =          "15",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26731",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:51 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 August 2021",
}

@Article{Anonymous:2021:IIbc,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "28",
  pages =        "1991--1995",
  day =          "30",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26334",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:51 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 September 2021",
}

@Article{Pal:2021:MFB,
  author =       "Asit Pal and Subhendu Pal and Shivani Verma and
                 Motoyuki Shiga and Nisanth N. Nair",
  title =        "Mean force based temperature accelerated sliced
                 sampling: Efficient reconstruction of high dimensional
                 free energy landscapes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "28",
  pages =        "1996--2003",
  day =          "30",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26727",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:51 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 August 2021",
}

@Article{Brown:2021:MCP,
  author =       "Kristopher Brown and Yasheng Maimaiti and Kai Trepte
                 and Thomas Bligaard and Johannes Voss",
  title =        "{MCML}: Combining physical constraints with
                 experimental data for a multi-purpose meta-generalized
                 gradient approximation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "28",
  pages =        "2004--2013",
  day =          "30",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26732",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:51 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 August 2021",
}

@Article{Karpov:2021:HSM,
  author =       "Valerii V. Karpov and Aleksandra M. Puzyk and Peter M.
                 Tolstoy and Elena Yu. Tupikina",
  title =        "Hydration of selenolate moiety: Ab initio
                 investigation of properties of {O-H$ \cdots $Se(-)}
                 hydrogen bonds in {CH$_3$Se(-)$ \cdots $ (H$_2$O)$_n$}
                 clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "28",
  pages =        "2014--2023",
  day =          "30",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26733",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:51 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 August 2021",
}

@Article{Li:2021:TNS,
  author =       "Feng Li and Weibo Han and Zhi Cao and Shilei Ji and
                 Haiyun Wang and Lixia Wang and Hong Wu and Yuping Zhu
                 and Yong Pu",
  title =        "Two novel semiconducting B$_2$ {CO} monolayers with
                 high carrier mobilities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "28",
  pages =        "2024--2030",
  day =          "30",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26735",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:51 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 August 2021",
}

@Article{Parkman:2021:CNP,
  author =       "Jacob A. Parkman and Caleb A. Barksdale and David J.
                 Michaelis",
  title =        "{CAN}: a new program to streamline preparation of
                 molecular coordinate files for molecular dynamics
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "28",
  pages =        "2031--2035",
  day =          "30",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26729",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:51 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 August 2021",
}

@Article{Martinez-Nunez:2021:AOS,
  author =       "Emilio Mart{\'\i}nez-N{\'u}{\~n}ez and George L.
                 Barnes and David R. Glowacki and Sabine Kopec and
                 Daniel Pel{\'a}ez and Aurelio Rodr{\'\i}guez and
                 Roberto Rodr{\'\i}guez-Fern{\'a}ndez and Robin J.
                 Shannon and James J. P. Stewart and Pablo G. Tahoces
                 and Saulo A. Vazquez",
  title =        "{AutoMeKin2021}: an open-source program for automated
                 reaction discovery",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "28",
  pages =        "2036--2048",
  day =          "30",
  month =        oct,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26734",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:51 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 August 2021",
}

@Article{Tortorella:2021:CI,
  author =       "Sara Tortorella and Emanuele Carosati and Giulia Sorbi
                 and Giovanni Bocci and Simon Cross and Gabriele
                 Cruciani and Loriano Storchi",
  title =        "Cover Image",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "29",
  pages =        "i--i",
  day =          "5",
  month =        nov,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26756",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 September 2021",
}

@Article{Anonymous:2021:IIbd,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "29",
  pages =        "2049--2053",
  day =          "5",
  month =        nov,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26337",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 September 2021",
}

@Article{Kogut:2021:PCG,
  author =       "Mateusz Kogut and Zhou Gong and Chun Tang and Adam
                 Liwo",
  title =        "Pseudopotentials for coarse-grained
                 cross-link-assisted modeling of protein structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "29",
  pages =        "2054--2067",
  day =          "5",
  month =        nov,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26736",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 August 2021",
}

@Article{Tortorella:2021:CML,
  author =       "Sara Tortorella and Emanuele Carosati and Giulia Sorbi
                 and Giovanni Bocci and Simon Cross and Gabriele
                 Cruciani and Loriano Storchi",
  title =        "Combining machine learning and quantum mechanics
                 yields more chemically aware molecular descriptors for
                 medicinal chemistry applications",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "29",
  pages =        "2068--2078",
  day =          "5",
  month =        nov,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26737",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 August 2021",
}

@Article{Jablonski:2021:DSE,
  author =       "Miros{\l}aw Jab{\l}o{\'n}ski and Tadeusz M. Krygowski",
  title =        "Dependence of the substituent energy on the level of
                 theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "29",
  pages =        "2079--2088",
  day =          "5",
  month =        nov,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26738",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 August 2021",
}

@Article{Cao:2021:PIL,
  author =       "Yixiang Cao and Mathew D. Halls and Tati Reddy
                 Vadicherla and Richard A. Friesner",
  title =        "Pseudospectral implementations of long-range corrected
                 density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "29",
  pages =        "2089--2102",
  day =          "5",
  month =        nov,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26739",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 August 2021",
}

@Article{Bankiewicz:2021:TML,
  author =       "Barbara Bankiewicz and Stephan Kupfer and Piotr
                 Matczak",
  title =        "Tuning the metal-ligand bond in the $ \sigma
                 $-complexes of stannylenes and azabenzenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "29",
  pages =        "2103--2115",
  day =          "5",
  month =        nov,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26741",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 August 2021",
}

@Article{Prasanna:2021:DOS,
  author =       "Krishnamohan G. Prasanna and Rahul Sunil and Kapil
                 Gupta and Seung-Cheol Lee",
  title =        "{DJMol}: an open-source modeling platform for
                 computational chemistry and materials science with a
                 {Python} interpreter",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "29",
  pages =        "2116--2129",
  day =          "5",
  month =        nov,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26740",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 August 2021",
}

@Article{Mao:2021:CI,
  author =       "Yuxia Mao and Shiliang Li and Bojie Gong and Luhua Lai
                 and Gaoqi He and Honglin Li",
  title =        "Cover Image",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "30",
  pages =        "i--i",
  day =          "15",
  month =        nov,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26771",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 October 2021",
}

@Article{Anonymous:2021:IIbe,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "30",
  pages =        "2131--2135",
  day =          "15",
  month =        nov,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26341",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 October 2021",
}

@Article{Fujimoto:2021:MRO,
  author =       "Kazushi Fujimoto and Tetsuro Nagai and Tsuyoshi
                 Yamaguchi",
  title =        "Momentum removal to obtain the position-dependent
                 diffusion constant in constrained molecular dynamics
                 simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "30",
  pages =        "2136--2144",
  day =          "15",
  month =        nov,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26742",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 August 2021",
}

@Article{Nhat:2021:ALE,
  author =       "Pham Vu Nhat and Nguyen Thanh Si and Vitaly G. Kiselev
                 and Minh Tho Nguyen",
  title =        "Another look at energetically quasi-degenerate
                 structures of the gold cluster {Au$_{27}^q$} with $ q =
                 1, 0, - 1$",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "30",
  pages =        "2145--2153",
  day =          "15",
  month =        nov,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26744",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 August 2021",
}

@Article{Garcia:2021:POB,
  author =       "Victor Garc{\'\i}a and David Zorrilla and Manuel
                 Fern{\'a}ndez and Jes{\'u}s S{\'a}nchez-M{\'a}rquez",
  title =        "Property-oriented basis sets for computation of
                 atomization energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "30",
  pages =        "2154--2162",
  day =          "15",
  month =        nov,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26745",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 August 2021",
}

@Article{Sugiyama:2021:RRN,
  author =       "Kanami Sugiyama and Kenichiro Saita and Satoshi
                 Maeda",
  title =        "A reaction route network for methanol decomposition on
                 a {Pt(111)} surface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "30",
  pages =        "2163--2169",
  day =          "15",
  month =        nov,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26746",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 August 2021",
}

@Article{Chan:2021:MSM,
  author =       "Wallace K. B. Chan and Debarati DasGupta and Heather
                 A. Carlson and John R. Traynor",
  title =        "Mixed-solvent molecular dynamics simulation-based
                 discovery of a putative allosteric site on regulator of
                 {G} protein signaling 4",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "30",
  pages =        "2170--2180",
  day =          "15",
  month =        nov,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26747",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 September 2021",
}

@Article{Mao:2021:EIG,
  author =       "Yuxia Mao and Shiliang Li and Bojie Gong and Luhua Lai
                 and Gaoqi He and Honglin Li",
  title =        "{ePharmer}: an integrated and graphical software for
                 pharmacophore-based virtual screening",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "30",
  pages =        "2181--2195",
  day =          "15",
  month =        nov,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26743",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 August 2021",
}

@Article{Anonymous:2021:IIbf,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "31",
  pages =        "2197--2201",
  day =          "5",
  month =        dec,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26345",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 October 2021",
}

@Article{Zhang:2021:REF,
  author =       "Jidong Zhang and Wei Guo",
  title =        "The role of electric field on decomposition of
                 {CL-20\slash HMX} cocrystal: a reactive molecular
                 dynamics study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "31",
  pages =        "2202--2212",
  day =          "5",
  month =        dec,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26748",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 September 2021",
}

@Article{Xi:2021:TDS,
  author =       "Jinyang Xi and Liangliang Zheng and Shenghao Wang and
                 Jiong Yang and Wenqing Zhang",
  title =        "Temperature-dependent structural fluctuation and its
                 effect on the electronic structure and charge transport
                 in hybrid perovskite {CH$_3$NH$_3$PbI$_3$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "31",
  pages =        "2213--2220",
  day =          "5",
  month =        dec,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26750",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 September 2021",
}

@Article{Zhang:2021:FEM,
  author =       "Xiaokun Zhang and James T. Kindt",
  title =        "Free energy of micellization of dodecyl phosphocholine
                 {(DPC)} from molecular simulation: Hybrid {PEACH--BAR}
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "31",
  pages =        "2221--2232",
  day =          "5",
  month =        dec,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26751",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 September 2021",
}

@Article{Kapakayala:2021:BCS,
  author =       "Anji Babu Kapakayala and Nisanth N. Nair",
  title =        "Boosting the conformational sampling by combining
                 replica exchange with solute tempering and well-sliced
                 metadynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "31",
  pages =        "2233--2240",
  day =          "5",
  month =        dec,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26752",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 September 2021",
}

@Article{Lopez-Carballeira:2021:NPI,
  author =       "Diego L{\'o}pez-Carballeira and Tom{\'a}s Polcar",
  title =        "A new protocol for the identification of singlet
                 fission sensitizers through computational screening",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "31",
  pages =        "2241--2249",
  day =          "5",
  month =        dec,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26753",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 September 2021",
}

@Article{Sanejouand:2021:NMD,
  author =       "Yves-Henri Sanejouand",
  title =        "Normal-mode driven exploration of protein domain
                 motions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "31",
  pages =        "2250--2257",
  day =          "5",
  month =        dec,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26755",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:52 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 October 2021",
}

@Article{Anonymous:2021:IIbg,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "32",
  pages =        "2259--2263",
  day =          "15",
  month =        dec,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26349",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:53 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 November 2021",
}

@Article{Schmitz:2021:AWM,
  author =       "Gunnar Schmitz and {\"O}zlem Y{\"o}nder and Bastian
                 Schnieder and Rochus Schmid and Christof H{\"a}ttig",
  title =        "An automatized workflow from molecular dynamic
                 simulation to quantum chemical methods to identify
                 elementary reactions and compute reaction constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "32",
  pages =        "2264--2282",
  day =          "15",
  month =        dec,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26757",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:53 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 October 2021",
}

@Article{Efaz:2021:RFI,
  author =       "Faiyaz Md. Efaz and Shafiqul Islam and Shafi Ahmad
                 Talukder and Shaila Akter and Md. Zakaria Tashrif and
                 Md. Ackas Ali and Md. Abu Sufian and Md. Rimon Parves
                 and Md. Jahirul Islam and Mohammad A. Halim",
  title =        "Repurposing fusion inhibitor peptide against
                 {SARS-CoV-2}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "32",
  pages =        "2283--2293",
  day =          "15",
  month =        dec,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26758",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:53 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 September 2021",
}

@Article{Ammar:2021:CGA,
  author =       "Abdallah Ammar and Lorenzo Ugo Ancarani and Arnaud
                 Leclerc",
  title =        "A complex {Gaussian} approach to molecular
                 photoionization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "32",
  pages =        "2294--2305",
  day =          "15",
  month =        dec,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26760",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:53 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 October 2021",
}

@Article{BenSaid:2021:ENS,
  author =       "Ridha {Ben Said} and Riadh Hanachi and Seyfeddine
                 Rahali and Mohammed A. M. Alkhalifah and Faisal
                 Alresheedi and Bahoueddine Tangour and Majdi Hochlaf",
  title =        "Evaluation of a new series of pyrazole derivatives as
                 a potent epidermal growth factor receptor inhibitory
                 activity: {QSAR} modeling using quantum-chemical
                 descriptors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "32",
  pages =        "2306--2320",
  day =          "15",
  month =        dec,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26761",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:53 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 October 2021",
}

@Article{Mathea:2021:AVC,
  author =       "Tina Mathea and Guntram Rauhut",
  title =        "Advances in vibrational configuration interaction
                 theory --- part 1: Efficient calculation of vibrational
                 angular momentum terms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "32",
  pages =        "2321--2333",
  day =          "15",
  month =        dec,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26762",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:53 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 October 2021",
}

@Article{Bai:2021:FRD,
  author =       "Yuwen Bai and Bayaer Buren and Zijiang Yang and Boyi
                 Zhou and Maodu Chen",
  title =        "{Feshbach} resonances in {D + HD ($ v = 1, j = 0$)}
                 reaction at low collision energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "32",
  pages =        "2334--2340",
  day =          "15",
  month =        dec,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26763",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:53 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 October 2021",
}

@Article{Tang:2021:XFM,
  author =       "Zhen Tang and Yanlin Song and Shu Zhang and Wei Wang
                 and Yuan Xu and Di Wu and Wei Wu and Peifeng Su",
  title =        "{XEDA}, a fast and multipurpose energy decomposition
                 analysis program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "32",
  pages =        "2341--2351",
  day =          "15",
  month =        dec,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26765",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:53 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 October 2021",
}

@Article{Popov:2021:LPP,
  author =       "Ilya V. Popov and Timofei S. Kushnir and Andrei L.
                 Tchougr{\'e}eff",
  title =        "Local perturbations of periodic systems.
                 {Chemisorption} and point defects by \pkg{GoGreenGo}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "42",
  number =       "32",
  pages =        "2352--2368",
  day =          "15",
  month =        dec,
  year =         "2021",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26766",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:53 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 October 2021",
}

@Article{Anonymous:2022:IIa,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "1",
  pages =        "1--5",
  day =          "5",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26563",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:53 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 November 2021",
}

@Article{Mathea:2022:AVC,
  author =       "Tina Mathea and Taras Petrenko and Guntram Rauhut",
  title =        "Advances in vibrational configuration interaction
                 theory --- part 2: Fast screening of the correlation
                 space",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "1",
  pages =        "6--18",
  day =          "5",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26764",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:53 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 October 2021",
}

@Article{Dekany:2022:BIP,
  author =       "Attila {\'A}. D{\'e}k{\'a}ny and G{\'a}bor Czak{\'o}",
  title =        "Benchmark ab initio proton affinity and gas-phase
                 basicity of $ \alpha $-alanine based on coupled-cluster
                 theory and statistical mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "1",
  pages =        "19--28",
  day =          "5",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26767",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:53 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 October 2021",
}

@Article{Martinez-Araya:2022:ASC,
  author =       "Jorge I. Mart{\'\i}nez-Araya and Rafael Islas",
  title =        "Analysis in silico of chemical reactivity employing
                 the local hyper-softness in some classic aromatic
                 compounds, boron aromatic clusters and all-metal
                 aromatic clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "1",
  pages =        "29--42",
  day =          "5",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26769",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:53 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 October 2021",
}

@Article{Long:2022:ERP,
  author =       "Danny K. Long and Wolfgang Bangerth and Derek R.
                 Handwerk and Christopher B. Whitehead and Patrick D.
                 Shipman and Richard G. Finke",
  title =        "Estimating reaction parameters in mechanism-enabled
                 population balance models of nanoparticle size
                 distributions: a {Bayesian} inverse problem approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "1",
  pages =        "43--56",
  day =          "5",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26770",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:53 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 October 2021",
}

@Article{Mollahosseini:2022:EMI,
  author =       "Arash Mollahosseini and Shaghayegh Saadati and Amira
                 Abdelrasoul",
  title =        "Effects of mussel-inspired co-deposition of
                 2-hydroxymethyl methacrylate and poly (2-methoxyethyl
                 acrylate) on the hydrophilicity and binding tendency of
                 common hemodialysis membranes: Molecular dynamics
                 simulations and molecular docking studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "1",
  pages =        "57--73",
  day =          "5",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26773",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:53 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 October 2021",
}

@Article{Alcaide:2022:MNM,
  author =       "Eric Alcaide and Stella Biderman and Amalio Telenti
                 and M. Cyrus Maher",
  title =        "{MP--NeRF}: a massively parallel method for
                 accelerating protein structure reconstruction from
                 internal coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "1",
  pages =        "74--78",
  day =          "5",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26768",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:53 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 October 2021",
}

@Article{Kroeger:2022:CI,
  author =       "Asja A. Kroeger and Amir Karton",
  title =        "Cover Image",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "2",
  pages =        "i--i",
  day =          "15",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26789",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 November 2021",
}

@Article{Anonymous:2022:IIb,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "2",
  pages =        "79--83",
  day =          "15",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26567",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 November 2021",
}

@Article{Vankayala:2022:PCN,
  author =       "Sai L. Vankayala and Luke C. Warrensford and Amanda R.
                 Pittman and Benjamin C. Pollard and Fiona L. Kearns and
                 Joseph D. Larkin and H. Lee Woodcock",
  title =        "\pkg{CIFDock}: a novel \pkg{CHARMM}-based flexible
                 receptor-flexible ligand docking protocol",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "2",
  pages =        "84--95",
  day =          "15",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26759",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 November 2021",
}

@Article{Kroeger:2022:GIP,
  author =       "Asja A. Kroeger and Amir Karton",
  title =        "Graphene-induced planarization of cyclooctatetraene
                 derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "2",
  pages =        "96--105",
  day =          "15",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26774",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 October 2021",
}

@Article{Seeger:2022:DCB,
  author =       "Zoe L. Seeger and Ekaterina I. Izgorodina",
  title =        "A {DLPNO-CCSD(T)} benchmarking study of intermolecular
                 interactions of ionic liquids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "2",
  pages =        "106--120",
  day =          "15",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26776",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 October 2021",
}

@Article{Matveeva:2022:EMF,
  author =       "Regina Matveeva and Merete Falck Erichsen and Henrik
                 Koch and Ida-Marie H{\o}yvik",
  title =        "The effect of midbond functions on interaction
                 energies computed using {MP2} and {CCSD(T)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "2",
  pages =        "121--131",
  day =          "15",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26777",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 November 2021",
}

@Article{Fukal:2022:AMM,
  author =       "Jir{\'\i} Fukal and Milos Budes{\'\i}nsk{\'y} and
                 Ondrej P{\'a}v and Petr Jurecka and Marie Zgarbov{\'a}
                 and Jakub Sebera and Vladim{\'\i}r Sychrovsk{\'y}",
  title =        "The {Ad-MD} method to calculate {NMR} shift including
                 effects due to conformational dynamics: The {$^{31}$P}
                 {NMR} shift in {DNA}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "2",
  pages =        "132--143",
  day =          "15",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26778",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 November 2021",
}

@Article{Yuan:2022:PPP,
  author =       "Lihuan Yuan and Chengkun Wu and Xiaowei Guo and Canqun
                 Yang",
  title =        "\pkg{ParaCopasi}: a package for parallel biochemical
                 simulation and analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "2",
  pages =        "144--154",
  day =          "15",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26775",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 November 2021",
}

@Article{Anonymous:2022:IIc,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "3",
  pages =        "155--159",
  day =          "30",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26571",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 December 2021",
}

@Article{Pham:2022:ILR,
  author =       "T. Ngoc Han Pham and Trung Hai Nguyen and Nguyen Minh
                 Tam and Thien Y. Vu and Nhat Truong Pham and Nguyen
                 Truong Huy and Binh Khanh Mai and Nguyen Thanh Tung and
                 Minh Quan Pham and Van V. Vu and Son Tung Ngo",
  title =        "Improving ligand-ranking of \pkg{AutoDock Vina} by
                 changing the empirical parameters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "3",
  pages =        "160--169",
  day =          "30",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26779",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 October 2021",
}

@Article{Benassi:2022:IDF,
  author =       "Enrico Benassi",
  title =        "An inexpensive density functional theory-based
                 protocol to predict accurate {$^{19}$F-NMR} chemical
                 shifts",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "3",
  pages =        "170--183",
  day =          "30",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26780",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 November 2021",
}

@Article{Pascale:2022:SOS,
  author =       "Fabien Pascale and Philippe D'Arco and Francesco
                 Silvio Gentile and Roberto Dovesi",
  title =        "Strategies for the optimization of the structure of
                 crystalline compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "3",
  pages =        "184--196",
  day =          "30",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26781",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 November 2021",
}

@Article{Nguyen:2022:TMT,
  author =       "Catrina Nguyen and Lauren M. Yearwood and Michelle E.
                 McCully",
  title =        "Thermostabilization mechanisms in thermophilic versus
                 mesophilic three-helix bundle proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "3",
  pages =        "197--205",
  day =          "30",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26782",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 November 2021",
}

@Article{Li:2022:NGQ,
  author =       "Zi Li and Yong Yang and Tianlv Xu and Herbert
                 Fr{\"u}chtl and Tanja van Mourik and Martin J. Paterson
                 and Yasuteru Shigeta and Steven R. Kirk and Samantha
                 Jenkins",
  title =        "Next generation quantum theory of atoms in molecules
                 for the design of emitters exhibiting thermally
                 activated delayed fluorescence with laser irradiation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "3",
  pages =        "206--214",
  day =          "30",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26783",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 November 2021",
}

@Article{Shu:2022:PFI,
  author =       "Zirui Shu and Mincong Wu and Jun Liao and Changjun
                 Chen",
  title =        "\pkg{FSATOOL 2.0}: an integrated molecular dynamics
                 simulation and trajectory data analysis program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "3",
  pages =        "215--224",
  day =          "30",
  month =        jan,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26772",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 November 2021",
}

@Article{Qian:2022:CI,
  author =       "Ying Qian and Xuelian Li and Jian Wu and Aimin Zhou
                 and Zhijian Xu and Qian Zhang",
  title =        "Cover Image",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "4",
  pages =        "i--i",
  day =          "5",
  month =        feb,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26805",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 December 2021",
}

@Article{Anonymous:2022:IId,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "4",
  pages =        "225--229",
  day =          "5",
  month =        feb,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26575",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 December 2021",
}

@Article{Piotrowski:2022:AVW,
  author =       "Maur{\'\i}cio J. Piotrowski and Renato P. Orenha and
                 Renato L. T. Parreira and Diego Guedes-Sobrinho",
  title =        "Assessment of the {van der Waals}, {Hubbard} {$U$}
                 parameter and spin-orbit coupling corrections on the
                 {2D\slash 3D} structures from metal gold congeners
                 clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "4",
  pages =        "230--243",
  day =          "5",
  month =        feb,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26784",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 November 2021",
}

@Article{Xu:2022:EPH,
  author =       "Shanshan Xu and You Li and Donghan Wang and Chao Fang
                 and Chengwei Luo and Jiankun Deng and LiHong Hu and Hui
                 Li and Hongzhi Li",
  title =        "Efficient prediction for high precision {CO-N$_2$}
                 potential energy surface by stacking ensemble {DNN}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "4",
  pages =        "244--254",
  day =          "5",
  month =        feb,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26785",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 November 2021",
}

@Article{Qian:2022:PWO,
  author =       "Ying Qian and Xuelian Li and Jian Wu and Aimin Zhou
                 and Zhijian Xu and Qian Zhang",
  title =        "Picture-word order compound protein interaction:
                 Predicting compound-protein interaction using
                 structural images of compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "4",
  pages =        "255--264",
  day =          "5",
  month =        feb,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26786",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 November 2021",
}

@Article{Lefrancois-Gagnon:2022:TUS,
  author =       "Kevin M. Lefrancois-Gagnon and Robert C. Mawhinney",
  title =        "Toward universal substituent constants:
                 Transferability of group descriptors from the quantum
                 theory of atoms in molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "4",
  pages =        "265--278",
  day =          "5",
  month =        feb,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26787",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 November 2021",
}

@Article{Katsyuba:2022:CAS,
  author =       "Sergey A. Katsyuba and Tatiana P. Gerasimova and
                 Sebastian Spicher and Fabian Bohle and Stefan Grimme",
  title =        "Computer-aided simulation of infrared spectra of
                 ethanol conformations in gas, liquid and in {CCl$_4$}
                 solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "4",
  pages =        "279--288",
  day =          "5",
  month =        feb,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26788",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 November 2021",
}

@Article{Dong:2022:PXB,
  author =       "Jing Dong and Lichao Peng and Xiaohui Yang and Zelin
                 Zhang and Puyu Zhang",
  title =        "\pkg{XGBoost}-based intelligence yield prediction and
                 reaction factors analysis of amination reaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "4",
  pages =        "289--302",
  day =          "5",
  month =        feb,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26791",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:54 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 December 2021",
}

@Article{Anonymous:2022:IIe,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "5",
  pages =        "303--307",
  day =          "15",
  month =        feb,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26579",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:55 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 January 2022",
}

@Article{Modee:2022:BSD,
  author =       "Rohit Modee and Siddhartha Laghuvarapu and U. Deva
                 Priyakumar",
  title =        "Benchmark study on deep neural network potentials for
                 small organic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "5",
  pages =        "308--318",
  day =          "15",
  month =        feb,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26790",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:55 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 December 2021",
}

@Article{Scheiner:2022:MOB,
  author =       "Steve Scheiner",
  title =        "Maximal occupation by bases of $ \pi $-hole bands
                 surrounding linear molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "5",
  pages =        "319--330",
  day =          "15",
  month =        feb,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26792",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:55 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 December 2021",
}

@Article{Abbasi:2022:COS,
  author =       "Ali Abbasi and Sepideh Amjad-Iranagh and Bahram
                 Dabir",
  title =        "{CellSys}: an open-source tool for building initial
                 structures for bio-membranes and drug-delivery
                 systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "5",
  pages =        "331--339",
  day =          "15",
  month =        feb,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26793",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:55 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 December 2021",
}

@Article{Badorrek:2022:CSN,
  author =       "Jan Badorrek and Michael Walter",
  title =        "Computational study on noncovalent interactions
                 between $ (n, n) $ single-walled carbon nanotubes and
                 simple lignin model-compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "5",
  pages =        "340--348",
  day =          "15",
  month =        feb,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26794",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:55 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 December 2021",
}

@Article{Labiak:2022:DGP,
  author =       "Rodrigo Labiak and Carlile Lavor and Michael Souza",
  title =        "Distance geometry and protein loop modeling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "5",
  pages =        "349--358",
  day =          "15",
  month =        feb,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26796",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:55 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 December 2021",
}

@Article{Kognole:2022:PCG,
  author =       "Abhishek A. Kognole and Jumin Lee and Sang-Jun Park
                 and Sunhwan Jo and Payal Chatterjee and Justin A.
                 Lemkul and Jing Huang and Alexander D. {MacKerell, Jr.}
                 and Wonpil Im",
  title =        "\pkg{CHARMM-GUI} {Drude} prepper for molecular
                 dynamics simulation using the classical {Drude}
                 polarizable force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "5",
  pages =        "359--375",
  day =          "15",
  month =        feb,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26795",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:55 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 December 2021",
}

@Article{Anonymous:2022:IIf,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "6",
  pages =        "377--381",
  day =          "5",
  month =        mar,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26584",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:55 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 January 2022",
}

@Article{Corzo:2022:UPO,
  author =       "Hector H. Corzo and Ali Abou Taka and Aurora
                 Pribram-Jones and Hrant P. Hratchian",
  title =        "Using projection operators with maximum overlap
                 methods to simplify challenging self-consistent field
                 optimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "6",
  pages =        "382--390",
  day =          "5",
  month =        mar,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26797",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:55 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 December 2021",
}

@Article{Barletta:2022:ACC,
  author =       "German P. Barletta and Matias Barletta and Tadeo E.
                 Salda{\~n}o and Sebastian Fernandez-Alberti",
  title =        "Analysis of changes of cavity volumes in predefined
                 directions of protein motions and cavity flexibility",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "6",
  pages =        "391--401",
  day =          "5",
  month =        mar,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26799",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:55 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 December 2021",
}

@Article{Li:2022:BCM,
  author =       "Xuening Li and Ying Li and Yuanyuan Sun and Lingpeng
                 Meng and Yanli Zeng",
  title =        "{BF$_3$}-Catalyzed {Mukaiyama} aldol reaction of
                 acetaldehyde with 2-siloxy-1-propene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "6",
  pages =        "402--412",
  day =          "5",
  month =        mar,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26800",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:55 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 December 2021",
}

@Article{Jain:2022:AMA,
  author =       "Mitisha Jain and Uwe Gerstmann and Wolf Gero Schmidt
                 and Hazem Aldahhak",
  title =        "Adatom mediated adsorption of {N}-heterocyclic
                 carbenes on {Cu(111)} and {Au(111)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "6",
  pages =        "413--420",
  day =          "5",
  month =        mar,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26801",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:55 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 December 2021",
}

@Article{Zhang:2022:TCS,
  author =       "Xuan Zhang and Yongtao Wang and Jia Yao and Haoran Li
                 and Kenji Mochizuki",
  title =        "A tiny charge-scaling in the {OPLS}-{AA} + {L-OPLS}
                 force field delivers the realistic dynamics and
                 structure of liquid primary alcohols",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "6",
  pages =        "421--430",
  day =          "5",
  month =        mar,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26802",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:55 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 December 2021",
}

@Article{Gomez:2022:TMC,
  author =       "Yessica K. Gomez and Andrew M. Natale and James
                 Lincoff and Charles W. Wolgemuth and John M. Rosenberg
                 and Michael Grabe",
  title =        "Taking the {Monte-Carlo} gamble: How not to buckle
                 under the pressure!",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "6",
  pages =        "431--434",
  day =          "5",
  month =        mar,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26798",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:55 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 December 2021",
}

@Article{Anonymous:2022:IIg,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "7",
  pages =        "435--439",
  day =          "15",
  month =        mar,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26587",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:56 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 January 2022",
}

@Article{Huang:2022:MSC,
  author =       "Runfeng Huang and Jiali Cai and Lei Yao and Yuna Bai
                 and Kai Guo and Lili Zhao",
  title =        "Mechanistic study of cobalt({I})-catalyzed asymmetric
                 coupling of ethylene and enynes to functionalized
                 cyclobutanes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "7",
  pages =        "440--447",
  day =          "15",
  month =        mar,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26803",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:56 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 December 2021",
}

@Article{Cervinka:2022:TQH,
  author =       "Ctirad Cervinka",
  title =        "Tuning the quasi-harmonic treatment of crystalline
                 ionic liquids within the density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "7",
  pages =        "448--456",
  day =          "15",
  month =        mar,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26804",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:56 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 December 2021",
}

@Article{Tolstykh:2022:UCA,
  author =       "Daria Tolstykh and Laurent Lemmens and Stijn {De
                 Baerdemacker} and Dimitri {Van Neck} and Patrick
                 Bultinck and Guillaume Acke",
  title =        "Uncovering {Clar}'s aromatic $ \pi $-sextet rule in
                 the {Hubbard} model using {Maximum Probability Domain
                 Partitions}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "7",
  pages =        "457--464",
  day =          "15",
  month =        mar,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26806",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:56 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 January 2022",
}

@Article{Zhang:2022:RCM,
  author =       "Yi-Liang Zhang and Fu-Li Wang and Ai-Min Ren",
  title =        "Reliability of computed molecular structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "7",
  pages =        "465--476",
  day =          "15",
  month =        mar,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26807",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:56 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 January 2022",
}

@Article{Haritha:2022:HPR,
  author =       "Mambatta Haritha and Cherumuttathu H. Suresh",
  title =        "Hydration patterns of rings in drugs and relationship
                 to lipophilicity: a {DFT} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "7",
  pages =        "477--490",
  day =          "15",
  month =        mar,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26808",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:56 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 January 2022",
}

@Article{Koput:2022:GSP,
  author =       "Jacek Koput",
  title =        "Ground-state potential energy functions and
                 vibration-rotation energy levels of beryllium lithium
                 and its cation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "7",
  pages =        "491--498",
  day =          "15",
  month =        mar,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26809",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:56 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 January 2022",
}

@Article{Anonymous:2022:IIh,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "8",
  pages =        "499--503",
  day =          "30",
  month =        mar,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26592",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:56 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 February 2022",
}

@Article{Baek:2022:DSF,
  author =       "Kristoffer T. B{\ae}k and Kasper P. Kepp",
  title =        "Data set and fitting dependencies when estimating
                 protein mutant stability: Toward simple, balanced, and
                 interpretable models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "8",
  pages =        "504--518",
  day =          "30",
  month =        mar,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26810",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:56 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 January 2022",
}

@Article{Simko:2022:QCP,
  author =       "Ir{\'e}n Simk{\'o} and Kalyani Chordiya and Attila G.
                 Cs{\'a}sz{\'a}r and Mousumi Upadhyay Kahaly and
                 Tam{\'a}s Szidarovszky",
  title =        "A quantum-chemical perspective on the laser-induced
                 alignment and orientation dynamics of the {CH$_3$X (X =
                 F, Cl, Br, I)} molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "8",
  pages =        "519--538",
  day =          "30",
  month =        mar,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26811",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:56 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 January 2022",
}

@Article{Lu:2022:IGM,
  author =       "Tian Lu and Qinxue Chen",
  title =        "Independent gradient model based on {Hirshfeld}
                 partition: a new method for visual study of
                 interactions in chemical systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "8",
  pages =        "539--555",
  day =          "30",
  month =        mar,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26812",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:56 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 February 2022",
}

@Article{Carreon-Gonzalez:2022:CRD,
  author =       "Mirzam Carreon-Gonzalez and Leonardo Mu{\~n}oz-Rugeles
                 and Annik Vivier-Bunge and Juan Raul Alvarez-Idaboy",
  title =        "Chemical repair of damaged leucine and tryptophane by
                 thiophenols at close to diffusion-controlled rates:
                 Mechanisms and kinetics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "8",
  pages =        "556--567",
  day =          "30",
  month =        mar,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26813",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:56 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 February 2022",
}

@Article{Nguyen:2022:BCC,
  author =       "Anh L. P. Nguyen and Ekaterina I. Izgorodina",
  title =        "Behavior of counterpoise correction in many-body
                 molecular clusters of organic compounds:
                 {Hartree--Fock} interaction energy perspective",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "8",
  pages =        "568--576",
  day =          "30",
  month =        mar,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26814",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:56 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 February 2022",
}

@Article{Boziki:2022:TPU,
  author =       "Ariadni Boziki and Pablo Baudin and Elisa Liberatore
                 and Negar Ashari Astani and Ursula Rothlisberger",
  title =        "A theoretical perspective of the ultrafast transient
                 absorption dynamics of {CsPbBr$_3$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "8",
  pages =        "577--582",
  day =          "30",
  month =        mar,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26815",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Feb 24 07:02:56 MST 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 February 2022",
}

@Article{Anonymous:2022:IIi,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "9",
  pages =        "583--587",
  day =          "5",
  month =        apr,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26595",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:54 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 February 2022",
}

@Article{Mandal:2022:ISP,
  author =       "Sagarmoy Mandal and Ritama Kar and Tobias Kl{\"o}ffel
                 and Bernd Meyer and Nisanth N. Nair",
  title =        "Improving the scaling and performance of multiple time
                 stepping-based molecular dynamics with hybrid density
                 functionals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "9",
  pages =        "588--597",
  day =          "5",
  month =        apr,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26816",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:54 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 February 2022",
}

@Article{Brzyska:2022:STS,
  author =       "Agnieszka Brzyska and Krzysztof Wolinski",
  title =        "Search for transition states with external forces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "9",
  pages =        "598--610",
  day =          "5",
  month =        apr,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26821",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:54 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 February 2022",
}

@Article{Brzeski:2022:ITB,
  author =       "Jakub Brzeski",
  title =        "The influence of tetrel bonds on the acidities of
                 group 14 tetrafluoride--inorganic acid complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "9",
  pages =        "611--618",
  day =          "5",
  month =        apr,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26822",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:54 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 February 2022",
}

@Article{Rajasekhar:2022:INI,
  author =       "Sreerama Rajasekhar and Soumyadip Das and Ramanathan
                 Karuppasamy and Balamurali Musuvathi Motilal and
                 Kaushik Chanda",
  title =        "Identification of novel inhibitors for {Prp} protein
                 of \bioname{Mycobacterium tuberculosis} by structure
                 based drug design, and molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "9",
  pages =        "619--630",
  day =          "5",
  month =        apr,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26823",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:54 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 February 2022",
}

@Article{Afonin:2022:GTC,
  author =       "Andrei V. Afonin and Danuta Rusinska-Roszak",
  title =        "Guide to tuning the chalcone molecular properties
                 based on the push-pull effect energy scale created via
                 the molecular tailoring approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "9",
  pages =        "631--643",
  day =          "5",
  month =        apr,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26827",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:54 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 February 2022",
}

@Article{Goncalves:2022:SPT,
  author =       "Yan M. H. Gon{\c{c}}alves and Sadra Kashefolgheta and
                 Marina P. Oliveira and Philippe H. H{\"u}nenberger and
                 Bruno A. C. Horta",
  title =        "Simultaneous parametrization of torsional and
                 third-neighbor interaction terms in force-field
                 development: the {LLS-SC} algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "9",
  pages =        "644--653",
  day =          "5",
  month =        apr,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26819",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:54 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 February 2022",
}

@Article{Anonymous:2022:IIj,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "10",
  pages =        "655--659",
  day =          "15",
  month =        apr,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26599",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:54 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 March 2022",
}

@Article{Nag:2022:SHM,
  author =       "Shubhadeep Nag and Yashonath Subramanian",
  title =        "Separation of hydrocarbon mixture of neopentane and
                 $n$-hexane using {NaY} zeolite: Large distinct
                 diffusivity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "10",
  pages =        "660--673",
  day =          "15",
  month =        apr,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26824",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:54 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 February 2022",
}

@Article{Search:2022:TOB,
  author =       "Stefan D. Search and Christopher D. Cooper and Elwin
                 van't Wout",
  title =        "Towards optimal boundary integral formulations of the
                 {Poisson--Boltzmann} equation for molecular
                 electrostatics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "10",
  pages =        "674--691",
  day =          "15",
  month =        apr,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26825",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:54 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 February 2022",
}

@Article{Perron:2022:DGM,
  author =       "Quentin Perron and Olivier Mirguet and Hamza Tajmouati
                 and Adam Skiredj and Anne Rojas and Arnaud Gohier and
                 Pierre Ducrot and Marie-Pierre Bourguignon and Patricia
                 Sansilvestri-Morel and Nicolas Do Huu and
                 Fran{\c{c}}oise Gellibert and Yann Gaston-Math{\'e}",
  title =        "Deep generative models for ligand-based de novo design
                 applied to multi-parametric optimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "10",
  pages =        "692--703",
  day =          "15",
  month =        apr,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26826",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:54 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 February 2022",
}

@Article{Li:2022:SPI,
  author =       "Yunzhi Li and Dong Wang and Fangjia Fu and Qiying Xia
                 and Wei Li and Shuhua Li",
  title =        "Structures and properties of ionic crystals and
                 condensed phase ionic liquids predicted with the
                 generalized energy-based fragmentation method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "10",
  pages =        "704--716",
  day =          "15",
  month =        apr,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26828",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:54 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 February 2022",
}

@Article{Sorbelli:2022:ENB,
  author =       "Diego Sorbelli and Paola Belanzoni and Leonardo
                 Belpassi and Ji-Woong Lee and Gianluca Ciancaleoni",
  title =        "An {ETS-NOCV}-based computational strategies for the
                 characterization of concerted transition states
                 involving {CO$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "10",
  pages =        "717--727",
  day =          "15",
  month =        apr,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26829",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:54 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 February 2022",
}

@Article{Nikolaienko:2022:CML,
  author =       "Tymofii Nikolaienko and Oleksandr Gurbych and Maksym
                 Druchok",
  title =        "Complex machine learning model needs complex testing:
                 Examining predictability of molecular binding affinity
                 by a graph neural network",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "10",
  pages =        "728--739",
  day =          "15",
  month =        apr,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26831",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:54 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 February 2022",
}

@Article{Anonymous:2022:IIk,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "11",
  pages =        "741--745",
  day =          "30",
  month =        apr,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26603",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:55 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 March 2022",
}

@Article{Gallmetzer:2022:PRA,
  author =       "Hans Georg Gallmetzer and Thomas S. Hofer",
  title =        "Probing the range of applicability of structure- and
                 energy-adjusted {QM\slash MM} link bonds {II}:
                 Optimized link bond parameters for density functional
                 tight binding approaches",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "11",
  pages =        "746--756",
  day =          "30",
  month =        apr,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26830",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:55 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 March 2022",
}

@Article{Devi:2022:ENA,
  author =       "Kavita Devi and Sai Manoj N. V. T. Gorantla and Kartik
                 Chandra Mondal",
  title =        "{EDA-NOCV} analysis of carbene-borylene bonded
                 dinitrogen complexes for deeper bonding insight: a fair
                 comparison with a metal-dinitrogen system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "11",
  pages =        "757--777",
  day =          "30",
  month =        apr,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26832",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:55 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 March 2022",
}

@Article{Khakimov:2022:TTC,
  author =       "Dmitry V. Khakimov and Victor P. Zelenov and Tatyana
                 S. Pivina",
  title =        "Di- and trioxides of triazolotetrazine: Computational
                 prediction of crystal structures and estimation of
                 physicochemical characteristics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "11",
  pages =        "778--784",
  day =          "30",
  month =        apr,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26833",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:55 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 March 2022",
}

@Article{Gallegos:2022:RSP,
  author =       "Miguel Gallegos and Aurora Costales and {\'A}ngel
                 Mart{\'\i}n Pend{\'a}s",
  title =        "A real space picture of the role of steric effects in
                 {S$_N$2} reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "11",
  pages =        "785--795",
  day =          "30",
  month =        apr,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26834",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:55 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 March 2022",
}

@Article{Fernandez:2022:BSI,
  author =       "Israel Fern{\'a}ndez and Anurag Noonikara-Poyil and H.
                 V. Rasika Dias",
  title =        "Bonding situation in isolable silver({I}) carbonyl
                 complexes of the {Scorpionates}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "11",
  pages =        "796--803",
  day =          "30",
  month =        apr,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26835",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:55 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 March 2022",
}

@Article{Sanchez-Gonzalez:2022:ICH,
  author =       "{\'A}ngel S{\'a}nchez-Gonz{\'a}lez and Pierre Grenut
                 and Adri{\`a} Gil",
  title =        "Influence of conventional hydrogen bonds in the
                 intercalation of phenanthroline derivatives with {DNA}:
                 The important role of the sugar and phosphate
                 backbone",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "11",
  pages =        "804--821",
  day =          "30",
  month =        apr,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26836",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:55 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 March 2022",
}

@Article{Anonymous:2022:IIl,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "12",
  pages =        "823--827",
  day =          "5",
  month =        may,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26607",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:55 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 March 2022",
}

@Article{Liu:2022:GES,
  author =       "Dong Liu and Song Xu and Gerui Pei and Jianzhi Xu and
                 Xintian Zhao and Chuncai Kong and Zhimao Yang and Tao
                 Yang",
  title =        "Geometries, electronic structures, and bonding
                 properties of endohedral Group-14 {Zintl} clusters
                 {TM@E$_{10}$ (TM = Fe, Co, Ni; E = Ge, Sn, Pb)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "12",
  pages =        "828--838",
  day =          "5",
  month =        may,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26838",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:55 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 March 2022",
}

@Article{Laun:2022:BCC,
  author =       "Joachim Laun and Thomas Bredow",
  title =        "{BSSE}-corrected consistent {Gaussian} basis sets of
                 triple-zeta valence with polarization quality of the
                 fifth period for solid-state calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "12",
  pages =        "839--846",
  day =          "5",
  month =        may,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26839",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:55 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 March 2022",
}

@Article{Kumar:2022:PML,
  author =       "Sivakumar Prasanth Kumar and Nandan Y. Dixit and
                 Chirag N. Patel and Rakesh M. Rawal and Himanshu A.
                 Pandya",
  title =        "{PharmRF}: a machine-learning scoring function to
                 identify the best protein-ligand complexes for
                 structure-based pharmacophore screening with high
                 enrichments",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "12",
  pages =        "847--863",
  day =          "5",
  month =        may,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26840",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:55 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 March 2022",
}

@Article{Leskourova:2022:ECH,
  author =       "Aneta Leskourov{\'a} and Michal H. Kol{\'a}r",
  title =        "The effect of off-center $ \sigma $-hole on the
                 atom-centered partial charges in halogenated
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "12",
  pages =        "864--869",
  day =          "5",
  month =        may,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26841",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:55 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 March 2022",
}

@Article{Bertolini:2022:VEC,
  author =       "Samuel Bertolini and Timo Jacob",
  title =        "Valence energy correction for electron reactive force
                 field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "12",
  pages =        "870--878",
  day =          "5",
  month =        may,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26844",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:55 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 March 2022",
}

@Article{Riccardi:2022:TIF,
  author =       "Demian Riccardi and Zachary Trautt and Ala Bazyleva
                 and Eugene Paulechka and Vladimir Diky and Joseph W.
                 Magee and Andrei F. Kazakov and Scott A. Townsend and
                 Chris D. Muzny",
  title =        "Towards improved {FAIRness} of the {ThermoML
                 Archive}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "43",
  number =       "12",
  pages =        "879--887",
  day =          "5",
  month =        may,
  year =         "2022",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26842",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Apr 13 10:12:55 MDT 2022",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  acknowledgement = ack-nhfb,
  ajournal =     "J. Comput. Chem.",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 March 2022",
}