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@article{DBLP:journals/jcc/Adcock04,
  author       = {Stewart A. Adcock},
  title        = {Peptide backbone reconstruction using dead-end elimination and a knowledge-based
                  forcefield},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {1},
  pages        = {16--27},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10314},
  doi          = {10.1002/JCC.10314},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Adcock04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Al-MatarR04,
  author       = {Ali Khalaf Al{-}Matar and
                  David A. Rockstraw},
  title        = {A generating equation for mixing rules and two new mixing rules for
                  interatomic potential energy parameters},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {5},
  pages        = {660--668},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10418},
  doi          = {10.1002/JCC.10418},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Al-MatarR04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AlmlofBA04,
  author       = {Martin Alml{\"{o}}f and
                  Bj{\o}rn Olav Brandsdal and
                  Johan {\AA}qvist},
  title        = {Binding affinity prediction with different force fields: Examination
                  of the linear interaction energy method},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {10},
  pages        = {1242--1254},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20047},
  doi          = {10.1002/JCC.20047},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/AlmlofBA04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Aragon04,
  author       = {Sergio Aragon},
  title        = {A precise boundary element method for macromolecular transport properties},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {9},
  pages        = {1191--1205},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20045},
  doi          = {10.1002/JCC.20045},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Aragon04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ArtemyevLKH04,
  author       = {A. N. Artemyev and
                  Eduardo V. Lude{\~{n}}a and
                  Valentin V. Karasiev and
                  Antonio J. Hern{\'{a}}ndez},
  title        = {A finite B-spline basis set for accurate diatomic molecule calculations},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {3},
  pages        = {368--374},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10390},
  doi          = {10.1002/JCC.10390},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/ArtemyevLKH04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AschiZSBNPA04,
  author       = {Massimiliano Aschi and
                  Costantino Zazza and
                  Riccardo Spezia and
                  Cecilia Bossa and
                  Alfredo Di Nola and
                  Maurizio Paci and
                  Andrea Amadei},
  title        = {Conformational fluctuations and electronic properties in myoglobin},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {7},
  pages        = {974--984},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20029},
  doi          = {10.1002/JCC.20029},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/AschiZSBNPA04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AutenriethTBL04,
  author       = {Felix Autenrieth and
                  Emad Tajkhorshid and
                  J{\'{e}}r{\^{o}}me Baudry and
                  Zaida Luthey{-}Schulten},
  title        = {Classical force field parameters for the heme prosthetic group of
                  cytochrome c},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {13},
  pages        = {1613--1622},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20079},
  doi          = {10.1002/JCC.20079},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/AutenriethTBL04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Bachler04,
  author       = {Vinzenz Bachler},
  title        = {A simple computational scheme for obtaining localized bonding schemes
                  and their weights from a {CASSCF} wave function},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {3},
  pages        = {343--367},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10363},
  doi          = {10.1002/JCC.10363},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Bachler04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BalataA04,
  author       = {B{\"{u}}lent Balta and
                  Viktorya Aviyente},
  title        = {Solvent effects on glycine. I. {A} supermolecule modeling of tautomerization
                  via intramolecular proton transfer - Erratum},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {1},
  pages        = {151},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10401},
  doi          = {10.1002/JCC.10401},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/BalataA04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaltaA04,
  author       = {B{\"{u}}lent Balta and
                  Viktorya Aviyente},
  title        = {Solvent effects on glycine {II.} Water-assisted tautomerization},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {5},
  pages        = {690--703},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10422},
  doi          = {10.1002/JCC.10422},
  timestamp    = {Thu, 14 Oct 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/BaltaA04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaschR04,
  author       = {Harold Basch and
                  Mark A. Ratner},
  title        = {Reduced basis set for the gold atom in cluster complexes},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {7},
  pages        = {899--906},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10413},
  doi          = {10.1002/JCC.10413},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/BaschR04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BasdevantBH04,
  author       = {Nathalie Basdevant and
                  Daniel Borgis and
                  T{\^{a}}p Ha{-}Duong},
  title        = {A semi-implicit solvent model for the simulation of peptides and proteins},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {8},
  pages        = {1015--1029},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20031},
  doi          = {10.1002/JCC.20031},
  timestamp    = {Tue, 21 Mar 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/BasdevantBH04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BecueM04,
  author       = {Andy Becue and
                  Nathalie Meurice},
  title        = {Evaluation of the protein solvent-accessible surface using reduced
                  representations in terms of critical points of the electron density},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {9},
  pages        = {1117--1126},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20033},
  doi          = {10.1002/JCC.20033},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/BecueM04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BekeCP04,
  author       = {Tam{\'{a}}s Beke and
                  Imre G. Csizmadia and
                  Andr{\'{a}}s Perczel},
  title        = {On the flexibility of -peptides},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {2},
  pages        = {285--307},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10357},
  doi          = {10.1002/JCC.10357},
  timestamp    = {Thu, 14 Oct 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/BekeCP04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BekkerBW04,
  author       = {Henk Bekker and
                  Jur P. van den Berg and
                  Tsjerk A. Wassenaar},
  title        = {A method to obtain a near-minimal-volume molecular simulation of a
                  macromolecule, using periodic boundary conditions and rotational constraints},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {8},
  pages        = {1037--1046},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20050},
  doi          = {10.1002/JCC.20050},
  timestamp    = {Fri, 09 Apr 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/BekkerBW04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BelmaresBGRCCPO04,
  author       = {M. Belmares and
                  Mario Blanco and
                  William A. Goddard III and
                  R. B. Ross and
                  G. Caldwell and
                  S.{-}H. Chou and
                  J. Pham and
                  P. M. Olofson and
                  Cristina Thomas},
  title        = {Hildebrand and Hansen solubility parameters from Molecular Dynamics
                  with applications to electronic nose polymer sensors},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {15},
  pages        = {1814--1826},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20098},
  doi          = {10.1002/JCC.20098},
  timestamp    = {Sun, 08 Oct 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/BelmaresBGRCCPO04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Bieniasz04,
  author       = {Leslaw K. Bieniasz},
  title        = {Improving the accuracy of the spatial discretization in finite-difference
                  electrochemical kinetic simulations, by means of the extended Numerov
                  method},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {8},
  pages        = {1075--1083},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20037},
  doi          = {10.1002/JCC.20037},
  timestamp    = {Mon, 26 Oct 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/Bieniasz04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Bieniasz04a,
  author       = {Leslaw K. Bieniasz},
  title        = {A fourth-order accurate, Numerov-type, three-point finite-difference
                  discretization of electrochemical reaction-diffusion equations on
                  nonuniform (exponentially expanding) spatial grids in one-dimensional
                  space geometry},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {12},
  pages        = {1515--1521},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20075},
  doi          = {10.1002/JCC.20075},
  timestamp    = {Mon, 26 Oct 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/Bieniasz04a.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Blondel04,
  author       = {Arnaud Blondel},
  title        = {Ensemble variance in free energy calculations by thermodynamic integration:
                  Theory, optimal Alchemical path, and practical solutions},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {7},
  pages        = {985--993},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20025},
  doi          = {10.1002/JCC.20025},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Blondel04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BoschitschF04,
  author       = {Alexander H. Boschitsch and
                  Marcia O. Fenley},
  title        = {Hybrid boundary element and finite difference method for solving the
                  nonlinear Poisson-Boltzmann equation},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {7},
  pages        = {935--955},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20000},
  doi          = {10.1002/JCC.20000},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/BoschitschF04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BrothersSDM04,
  author       = {Edward N. Brothers and
                  Dimas Su{\'{a}}rez and
                  David W. Deerfield II and
                  Kenneth M. Merz Jr.},
  title        = {PM3-compatible zinc parameters optimized for metalloenzyme active
                  sites},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {14},
  pages        = {1677--1692},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20086},
  doi          = {10.1002/JCC.20086},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/BrothersSDM04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CasadesusMGLR04,
  author       = {Ricard Casades{\'{u}}s and
                  Miquel Moreno and
                  {\`{A}}ngels Gonz{\'{a}}lez{-}Lafont and
                  Jos{\'{e}} M. Lluch and
                  Matthew P. Repasky},
  title        = {Testing electronic structure methods for describing intermolecular
                  {H} {\(\cdot\)} {\(\cdot\)} {\(\cdot\)} {H} interactions in supramolecular
                  chemistry},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {1},
  pages        = {99--105},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10371},
  doi          = {10.1002/JCC.10371},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/CasadesusMGLR04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CecchiniKMC04,
  author       = {Marco Cecchini and
                  Peter Kolb and
                  Nicolas Majeux and
                  Amedeo Caflisch},
  title        = {Automated docking of highly flexible ligands by genetic algorithms:
                  {A} critical assessment},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {3},
  pages        = {412--422},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10384},
  doi          = {10.1002/JCC.10384},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/CecchiniKMC04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CerqueiraFER04,
  author       = {Nuno M. F. S. A. Cerqueira and
                  Pedro Alexandrino Fernandes and
                  Leif A. Eriksson and
                  Maria Jo{\~{a}}o Ramos},
  title        = {Ribonucleotide activation by enzyme ribonucleotide reductase: Understanding
                  the role of the enzyme},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {16},
  pages        = {2031--2037},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20127},
  doi          = {10.1002/JCC.20127},
  timestamp    = {Sat, 09 Apr 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/CerqueiraFER04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChavezCB04,
  author       = {Jennifer I. Chavez and
                  Maira M. Carrillo and
                  Kyle A. Beran},
  title        = {Isomers of {C20:} An energy profile {III}},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {3},
  pages        = {322--327},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10391},
  doi          = {10.1002/JCC.10391},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/ChavezCB04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChesnutQ04,
  author       = {D. B. Chesnut and
                  L. D. Quin},
  title        = {Nature of bonding in the sulfuryl group},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {5},
  pages        = {734--738},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20003},
  doi          = {10.1002/JCC.20003},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/ChesnutQ04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChongLGB04,
  author       = {Delano P. Chong and
                  Erik Van Lenthe and
                  Stan J. A. van Gisbergen and
                  Evert Jan Baerends},
  title        = {Even-tempered slater-type orbitals revisited: From hydrogen to krypton},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {8},
  pages        = {1030--1036},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20030},
  doi          = {10.1002/JCC.20030},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/ChongLGB04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChuevF04,
  author       = {Gennady N. Chuev and
                  Maxim V. Fedorov},
  title        = {Wavelet algorithm for solving integral equations of molecular liquids.
                  {A} test for the reference interaction site model},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {11},
  pages        = {1369--1377},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20068},
  doi          = {10.1002/JCC.20068},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/ChuevF04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ClaesFD04,
  author       = {Luc Claes and
                  Jean{-}Pierre Fran{\c{c}}ois and
                  Michael S. Deleuze},
  title        = {Theoretical study of the internal conversion of sulfoxide precursors
                  of poly-isothianaphthene and related polymers},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {1},
  pages        = {40--50},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10366},
  doi          = {10.1002/JCC.10366},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/ClaesFD04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CorchoCP04,
  author       = {Francesc Corcho and
                  Josep Cant{\'{o}} and
                  Juan Jes{\'{u}}s P{\'{e}}rez},
  title        = {Comparative analysis of the conformational profile of substance {P}
                  using simulated annealing and molecular dynamics},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {16},
  pages        = {1937--1952},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20114},
  doi          = {10.1002/JCC.20114},
  timestamp    = {Sat, 09 Apr 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/CorchoCP04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CortesSRT04,
  author       = {Juan Cort{\'{e}}s and
                  Thierry Sim{\'{e}}on and
                  Magali Remaud{-}Sim{\'{e}}on and
                  Vinh Tran},
  title        = {Geometric algorithms for the conformational analysis of long protein
                  loops},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {7},
  pages        = {956--967},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20021},
  doi          = {10.1002/JCC.20021},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/CortesSRT04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CorzanaMPPTWE04,
  author       = {Francisco Corzana and
                  Mohammed S. Motawia and
                  Catherine Herv{\'{e}} du Penhoat and
                  Serge P{\'{e}}rez and
                  Sarah M. Tschampel and
                  Robert J. Woods and
                  S{\o}ren Balling Engelsen},
  title        = {A hydration study of (1-{\textgreater}4) and (1-{\textgreater}6) linked
                  alpha-glucans by comparative 10 ns molecular dynamics simulations
                  and 500-MHz {NMR}},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {4},
  pages        = {573--586},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10405},
  doi          = {10.1002/JCC.10405},
  timestamp    = {Mon, 26 Oct 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/CorzanaMPPTWE04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CoutsiasSD04,
  author       = {Evangelos A. Coutsias and
                  Chaok Seok and
                  Ken A. Dill},
  title        = {Using quaternions to calculate {RMSD}},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {15},
  pages        = {1849--1857},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20110},
  doi          = {10.1002/JCC.20110},
  timestamp    = {Sat, 09 Apr 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/CoutsiasSD04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CoutsiasSJD04,
  author       = {Evangelos A. Coutsias and
                  Chaok Seok and
                  Matthew P. Jacobson and
                  Ken A. Dill},
  title        = {A kinematic view of loop closure},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {4},
  pages        = {510--528},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10416},
  doi          = {10.1002/JCC.10416},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/CoutsiasSJD04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Crespo-OteroMRPG04,
  author       = {Rachel Crespo{-}Otero and
                  Luis A. Montero and
                  Giselle Rosquete and
                  J. Alexander Padr{\'{o}}n{-}Garc{\'{\i}}a and
                  Ra{\'{u}}l H. Gonz{\'{a}}lez{-}Jonte},
  title        = {Theoretical model of internal rotation in monosubstituted derivatives
                  of furfural},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {3},
  pages        = {429--438},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10393},
  doi          = {10.1002/JCC.10393},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Crespo-OteroMRPG04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Crippen04,
  author       = {Gordon M. Crippen},
  title        = {Cluster distance geometry of polypeptide chains},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {10},
  pages        = {1305--1312},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20056},
  doi          = {10.1002/JCC.20056},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Crippen04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Cullen04,
  author       = {John Cullen},
  title        = {Performance of the Harris functional for extended basis sets at the
                  Hartree-Fock and density functional levels},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {5},
  pages        = {637--648},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10406},
  doi          = {10.1002/JCC.10406},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Cullen04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CurcoA04,
  author       = {David Curc{\'{o}} and
                  Carlos Alem{\'{a}}n},
  title        = {Performance of SuSi: {A} method for generating atomistic models of
                  amorphous polymers based on a random search of energy minima},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {6},
  pages        = {790--798},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20006},
  doi          = {10.1002/JCC.20006},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/CurcoA04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DeethF04,
  author       = {Robert J. Deeth and
                  Natalie Fey},
  title        = {The performance of nonhybrid density functionals for calculating the
                  structures and spin states of Fe(II) and Fe(III) complexes},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {15},
  pages        = {1840--1848},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20101},
  doi          = {10.1002/JCC.20101},
  timestamp    = {Sat, 09 Apr 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/DeethF04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DirksP04,
  author       = {Robert M. Dirks and
                  Niles A. Pierce},
  title        = {An algorithm for computing nucleic acid base-pairing probabilities
                  including pseudoknots},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {10},
  pages        = {1295--1304},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20057},
  doi          = {10.1002/JCC.20057},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/DirksP04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DonniniJ04,
  author       = {Serena Donnini and
                  Andr{\'{e}} H. Juffer},
  title        = {Calculation of affinities of peptides for proteins},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {3},
  pages        = {393--411},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10387},
  doi          = {10.1002/JCC.10387},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/DonniniJ04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DroogenbroeckSS04,
  author       = {Joris van Droogenbroeck and
                  Ben Swerts and
                  Lothar Sch{\"{a}}fer and
                  Christian Van Alsenoy},
  title        = {Solids modeled by ab initio crystal field methods, part 22: The Fock
                  matrix transformed supermolecule model and the structure determination
                  of D-erythronic acid-3, 4-carbonate},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {16},
  pages        = {2065--2072},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20132},
  doi          = {10.1002/JCC.20132},
  timestamp    = {Mon, 05 Jun 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/DroogenbroeckSS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/El-SherbinyP04,
  author       = {Aisha El{-}Sherbiny and
                  Raymond A. Poirier},
  title        = {An evaluation of the radial part of numerical integration commonly
                  used in {DFT}},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {11},
  pages        = {1378--1384},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20063},
  doi          = {10.1002/JCC.20063},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/El-SherbinyP04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EstradaDAJ04,
  author       = {Ernesto Estrada and
                  Eduardo J. Delgado and
                  Joel B. Alderete and
                  Gonzalo A. Ja{\~{n}}a},
  title        = {Quantum-connectivity descriptors in modeling solubility of environmentally
                  important organic compounds},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {14},
  pages        = {1787--1796},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20099},
  doi          = {10.1002/JCC.20099},
  timestamp    = {Thu, 23 Jun 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/EstradaDAJ04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ExnerB04,
  author       = {Otto Exner and
                  Stanislav B{\"{o}}hm},
  title        = {Enthalpies of formation of monoderivatives of hydrocarbons: Interaction
                  of polar groups with an alkyl group},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {16},
  pages        = {1979--1986},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20124},
  doi          = {10.1002/JCC.20124},
  timestamp    = {Wed, 16 Mar 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/ExnerB04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EyalNMES04,
  author       = {Eran Eyal and
                  Rafael Najmanovich and
                  Brendan J. McConkey and
                  Marvin Edelman and
                  Vladimir Sobolev},
  title        = {Importance of solvent accessibility and contact surfaces in modeling
                  side-chain conformations in proteins},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {5},
  pages        = {712--724},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10420},
  doi          = {10.1002/JCC.10420},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/EyalNMES04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FedorovOKGK04,
  author       = {Dmitri G. Fedorov and
                  Ryan M. Olson and
                  Kazuo Kitaura and
                  Mark S. Gordon and
                  Shiro Koseki},
  title        = {A new hierarchical parallelization scheme: Generalized distributed
                  data interface (GDDI), and an application to the fragment molecular
                  orbital method {(FMO)}},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {6},
  pages        = {872--880},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20018},
  doi          = {10.1002/JCC.20018},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/FedorovOKGK04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FeigOLICB04,
  author       = {Michael Feig and
                  Alexey Onufriev and
                  Michael S. Lee and
                  Wonpil Im and
                  David A. Case and
                  Charles L. Brooks III},
  title        = {Performance comparison of generalized born and Poisson methods in
                  the calculation of electrostatic solvation energies for protein structures},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {2},
  pages        = {265--284},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10378},
  doi          = {10.1002/JCC.10378},
  timestamp    = {Tue, 21 Mar 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/FeigOLICB04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FiatyCPCM04,
  author       = {K. Fiaty and
                  C. Charcosset and
                  B. Perrin and
                  R. Couturier and
                  B. Ma{\"{\i}}sterrena},
  title        = {ATP-dependent active transport simulations based on a phosphatase-channel-kinase
                  membrane structure},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {10},
  pages        = {1264--1276},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20051},
  doi          = {10.1002/JCC.20051},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/FiatyCPCM04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FraderaS04,
  author       = {Xavier Fradera and
                  Miquel Sol{\`{a}}},
  title        = {Second-order atomic Fukui indices from the electron-pair density in
                  the framework of the atoms in molecules theory},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {3},
  pages        = {439--446},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10396},
  doi          = {10.1002/JCC.10396},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/FraderaS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FredianiCPTR04,
  author       = {Luca Frediani and
                  Roberto Cammi and
                  Christian Silvio Pomelli and
                  Jacopo Tomasi and
                  Kenneth Ruud},
  title        = {New developments in the symmetry-adapted algorithm of the Polarizable
                  Continuum Model},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {3},
  pages        = {375--385},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10381},
  doi          = {10.1002/JCC.10381},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/FredianiCPTR04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FukayaO04,
  author       = {Haruhiko Fukaya and
                  Taizo Ono},
  title        = {{DFT-GIAO} calculations of 19F {NMR} chemical shifts for perfluoro
                  compounds},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {1},
  pages        = {51--60},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10339},
  doi          = {10.1002/JCC.10339},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/FukayaO04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GallicchioL04,
  author       = {Emilio Gallicchio and
                  Ronald M. Levy},
  title        = {{AGBNP:} An analytic implicit solvent model suitable for molecular
                  dynamics simulations and high-resolution modeling},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {4},
  pages        = {479--499},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10400},
  doi          = {10.1002/JCC.10400},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/GallicchioL04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GalvanMA04,
  author       = {Ignacio Fdez. Galv{\'{a}}n and
                  M. Elena Mart{\'{\i}}n and
                  Manuel A. Aguilar},
  title        = {A new method to locate saddle points for reactions in solution by
                  using the free-energy gradient method and the mean field approximation},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {10},
  pages        = {1227--1233},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20048},
  doi          = {10.1002/JCC.20048},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/GalvanMA04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GaoYCZ04,
  author       = {Xingfa Gao and
                  Hui Yuan and
                  Zhenling Chen and
                  Yuliang Zhao},
  title        = {Theoretical studies of structures and stabilities of a new odd-numbered
                  fullerene dimer: {C141}},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {16},
  pages        = {2023--2030},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20128},
  doi          = {10.1002/JCC.20128},
  timestamp    = {Sat, 09 Apr 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/GaoYCZ04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GillilanL04,
  author       = {Richard E. Gillilan and
                  Ryan H. Lilien},
  title        = {Optimization and dynamics of protein-protein complexes using B-splines},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {13},
  pages        = {1630--1646},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20088},
  doi          = {10.1002/JCC.20088},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/GillilanL04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GironesC04,
  author       = {Xavier Giron{\'{e}}s and
                  Ramon Carb{\'{o}}{-}Dorca},
  title        = {TGSA-Flex: Extending the capabilities of the Topo-Geometrical superposition
                  algorithm to handle flexible molecules},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {2},
  pages        = {153--159},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10258},
  doi          = {10.1002/JCC.10258},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/GironesC04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GohlkeC04,
  author       = {Holger Gohlke and
                  David A. Case},
  title        = {Converging free energy estimates: {MM-PB(GB)SA} studies on the protein-protein
                  complex Ras-Raf},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {2},
  pages        = {238--250},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10379},
  doi          = {10.1002/JCC.10379},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/GohlkeC04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GoncalvesM04,
  author       = {Cristina P. Gon{\c{c}}alves and
                  Jos{\'{e}} R. Mohallem},
  title        = {A new algorithm to handle finite nuclear mass effects in electronic
                  calculations: The {ISOTOPE} program},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {14},
  pages        = {1736--1739},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20093},
  doi          = {10.1002/JCC.20093},
  timestamp    = {Wed, 16 Mar 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/GoncalvesM04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GreshKTS04,
  author       = {Nohad Gresh and
                  Sherif A. Kafafi and
                  Jean{-}Fran{\c{c}}ois Truchon and
                  Dennis R. Salahub},
  title        = {Intramolecular interaction energies in model alanine and glycine tetrapeptides.
                  Evaluation of anisotropy, polarization, and correlation effects. {A}
                  parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics
                  study},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {6},
  pages        = {823--834},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20012},
  doi          = {10.1002/JCC.20012},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/GreshKTS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GreshS04,
  author       = {Nohad Gresh and
                  Gen{-}Bin Shi},
  title        = {Conformation-dependent intermolecular interaction energies of the
                  triphosphate anion with divalent metal cations. Application to the
                  ATP-binding site of a binuclear bacterial enzyme. {A} parallel quantum
                  chemical and polarizable molecular mechanics investigation},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {2},
  pages        = {160--168},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10312},
  doi          = {10.1002/JCC.10312},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/GreshS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Grimme04,
  author       = {Stefan Grimme},
  title        = {Accurate description of van der Waals complexes by density functional
                  theory including empirical corrections},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {12},
  pages        = {1463--1473},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20078},
  doi          = {10.1002/JCC.20078},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Grimme04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GromihaAS04,
  author       = {M. Michael Gromiha and
                  Shandar Ahmad and
                  Makiko Suwa},
  title        = {Neural network-based prediction of transmembrane -strand segments
                  in outer membrane proteins},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {5},
  pages        = {762--767},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10386},
  doi          = {10.1002/JCC.10386},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/GromihaAS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GuerraHBB04,
  author       = {C{\'{e}}lia Fonseca Guerra and
                  Jan{-}Willem Handgraaf and
                  Evert Jan Baerends and
                  Friedrich Matthias Bickelhaupt},
  title        = {Voronoi deformation density {(VDD)} charges: Assessment of the Mulliken,
                  Bader, Hirshfeld, Weinhold, and {VDD} methods for charge analysis},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {2},
  pages        = {189--210},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10351},
  doi          = {10.1002/JCC.10351},
  timestamp    = {Tue, 07 Feb 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/GuerraHBB04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GuvenchB04,
  author       = {Olgun Guvench and
                  Charles L. Brooks III},
  title        = {Efficient approximate all-atom solvent accessible surface area method
                  parameterized for folded and denatured protein conformations},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {8},
  pages        = {1005--1014},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20026},
  doi          = {10.1002/JCC.20026},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/GuvenchB04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HaidukeMBS04,
  author       = {Roberto L. A. Haiduke and
                  Luiz G. M. de Macedo and
                  Rugles C. Barbosa and
                  Alb{\'{e}}rico B. F. da Silva},
  title        = {A polynomial version of the generator coordinate Dirac-Fock method},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {15},
  pages        = {1904--1909},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20115},
  doi          = {10.1002/JCC.20115},
  timestamp    = {Sat, 09 Apr 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/HaidukeMBS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HanZX04,
  author       = {Xiaoping Han and
                  Yue Zhang and
                  Huibin Xu},
  title        = {First-principles pair potentials across the metal-ceramic interface},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {7},
  pages        = {968--973},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20024},
  doi          = {10.1002/JCC.20024},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/HanZX04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Harrison04,
  author       = {Robert J. Harrison},
  title        = {Krylov subspace accelerated inexact Newton method for linear and nonlinear
                  equations},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {3},
  pages        = {328--334},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10108},
  doi          = {10.1002/JCC.10108},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Harrison04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HayesGM04,
  author       = {Joseph M. Hayes and
                  James C. Greer and
                  David A. Morton{-}Blake},
  title        = {A force-field description of short-range repulsions for high density
                  alkane molecular dynamics simulations},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {16},
  pages        = {1953--1966},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20116},
  doi          = {10.1002/JCC.20116},
  timestamp    = {Sat, 09 Apr 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/HayesGM04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HeinzH04,
  author       = {Tim N. Heinz and
                  Philippe H. H{\"{u}}nenberger},
  title        = {A fast pairlist-construction algorithm for molecular simulations under
                  periodic boundary conditions},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {12},
  pages        = {1474--1486},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20071},
  doi          = {10.1002/JCC.20071},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/HeinzH04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HemmateenejadSMT04,
  author       = {Bahram Hemmateenejad and
                  Mohammad A. Safarpour and
                  Ramin Miri and
                  Fariba Taghavi},
  title        = {Application of ab initio theory to {QSAR} study of 1, 4-dihydropyridine-based
                  calcium channel blockers using {GA-MLR} and {PC-GA-ANN} procedures},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {12},
  pages        = {1495--1503},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20066},
  doi          = {10.1002/JCC.20066},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/HemmateenejadSMT04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HillP04,
  author       = {J{\"{o}}rg{-}R{\"{u}}diger Hill and
                  Johann Plank},
  title        = {Retardation of setting of plaster of Paris by organic acids: Understanding
                  the mechanism through molecular modeling},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {12},
  pages        = {1438--1448},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20070},
  doi          = {10.1002/JCC.20070},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/HillP04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HoferTSR04,
  author       = {Thomas S. Hofer and
                  Hung T. Tran and
                  Christian F. Schwenk and
                  Bernd M. Rode},
  title        = {Characterization of dynamics and reactivities of solvated ions by
                  ab initio simulations},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {2},
  pages        = {211--217},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10374},
  doi          = {10.1002/JCC.10374},
  timestamp    = {Sun, 25 Jul 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/HoferTSR04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HowardA04,
  author       = {Si{\^{a}}n T. Howard and
                  Colin D. Abernethy},
  title        = {Intramolecular CHCcarbene hydrogen bonds and competing interactions
                  in monoprotonated tripodal carbenes},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {5},
  pages        = {649--659},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20004},
  doi          = {10.1002/JCC.20004},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/HowardA04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HudakyHP04,
  author       = {Ilona Hud{\'{a}}ky and
                  P{\'{e}}ter Hud{\'{a}}ky and
                  Andr{\'{a}}s Perczel},
  title        = {Solvation model induced structural changes in peptides. {A} quantum
                  chemical study on Ramachandran surfaces and conformers of alanine
                  diamide using the polarizable continuum model},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {12},
  pages        = {1522--1531},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20073},
  doi          = {10.1002/JCC.20073},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/HudakyHP04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Ikeguchi04,
  author       = {Mitsunori Ikeguchi},
  title        = {Partial rigid-body dynamics in NPT, {NPAT} and {NPT} ensembles for
                  proteins and membranes},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {4},
  pages        = {529--541},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10402},
  doi          = {10.1002/JCC.10402},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Ikeguchi04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ImprotaB04,
  author       = {Roberto Improta and
                  Vincenzo Barone},
  title        = {Assessing the reliability of density functional methods in the conformational
                  study of polypeptides: The treatment of intraresidue nonbonding interactions},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {11},
  pages        = {1333--1341},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20062},
  doi          = {10.1002/JCC.20062},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/ImprotaB04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/InfanteV04,
  author       = {Ivan Infante and
                  Lucas Visscher},
  title        = {{QM/MM} study of aqueous solvation of the uranyl fluoride {[UO2F42-]}
                  complex},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {3},
  pages        = {386--392},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10383},
  doi          = {10.1002/JCC.10383},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/InfanteV04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Ishida04,
  author       = {Kazuhiro Ishida},
  title        = {Accurate and fast algorithm of the molecular incomplete gamma function
                  with a complex argument},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {5},
  pages        = {739--748},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20002},
  doi          = {10.1002/JCC.20002},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Ishida04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JugB04,
  author       = {Karl Jug and
                  Thomas Bredow},
  title        = {Models for the treatment of crystalline solids and surfaces},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {13},
  pages        = {1551--1567},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20080},
  doi          = {10.1002/JCC.20080},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/JugB04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JungFG04,
  author       = {Dawoon Jung and
                  Jie Floyd and
                  Tamara M. Gund},
  title        = {A comparative molecular field analysis (CoMFA) study using semiempirical,
                  density functional, ab initio methods and pharmacophore derivation
                  using DISCOtech on sigma 1 ligands},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {11},
  pages        = {1385--1399},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10410},
  doi          = {10.1002/JCC.10410},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/JungFG04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KawamuraN04,
  author       = {Yoshiumi Kawamura and
                  Hiromi Nakai},
  title        = {A hybrid approach combining energy density analysis with the interaction
                  energy decomposition method},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {15},
  pages        = {1882--1887},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20117},
  doi          = {10.1002/JCC.20117},
  timestamp    = {Sat, 09 Apr 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/KawamuraN04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KeilEB04,
  author       = {Matthias Keil and
                  Thomas E. Exner and
                  J{\"{u}}rgen Brickmann},
  title        = {Pattern recognition strategies for molecular surfaces: {III.} Binding
                  site prediction with a neural network},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {6},
  pages        = {779--789},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10361},
  doi          = {10.1002/JCC.10361},
  timestamp    = {Mon, 05 Feb 2024 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/KeilEB04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KennyBASJMKNJFW04,
  author       = {Joseph P. Kenny and
                  Steven Benson and
                  Yuri Alexeev and
                  Jason Sarich and
                  Curtis L. Janssen and
                  Lois Curfman McInnes and
                  Manojkumar Krishnan and
                  Jarek Nieplocha and
                  Elizabeth Jurrus and
                  Carl Fahlstrom and
                  Theresa L. Windus},
  title        = {Component-based integration of chemistry and optimization software},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {14},
  pages        = {1717--1725},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20091},
  doi          = {10.1002/JCC.20091},
  timestamp    = {Wed, 07 Dec 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/KennyBASJMKNJFW04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KimLHPKKLL04,
  author       = {Chan Kyung Kim and
                  Kyung A. Lee and
                  Kwan Hoon Hyun and
                  Heung Jin Park and
                  In Young Kwack and
                  Chang Kon Kim and
                  Hai Whang Lee and
                  Bon{-}Su Lee},
  title        = {Prediction of physicochemical properties of organic molecules using
                  van der Waals surface electrostatic potentials},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {16},
  pages        = {2073--2079},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20129},
  doi          = {10.1002/JCC.20129},
  timestamp    = {Tue, 09 May 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/KimLHPKKLL04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Kolafa04,
  author       = {Ji{\'{\i}} Kolafa},
  title        = {Time-reversible always stable predictor-corrector method for molecular
                  dynamics of polarizable molecules},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {3},
  pages        = {335--342},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10385},
  doi          = {10.1002/JCC.10385},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Kolafa04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KosinskyVLVSAE04,
  author       = {Yuri A. Kosinsky and
                  Pavel E. Volynsky and
                  Philippe Lagant and
                  G{\'{e}}rard Vergoten and
                  Ei{-}Ichiro Suzuki and
                  Alexander S. Arseniev and
                  Roman G. Efremov},
  title        = {Development of the force field parameters for phosphoimidazole and
                  phosphohistidine},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {11},
  pages        = {1313--1321},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20055},
  doi          = {10.1002/JCC.20055},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/KosinskyVLVSAE04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KritayakornupongPR04,
  author       = {Chinapong Kritayakornupong and
                  Kristof Plankensteiner and
                  Bernd M. Rode},
  title        = {Structure and dynamics of the Cr(III) ion in aqueous solution: Ab
                  initio {QM/MM} molecular dynamics simulation},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {13},
  pages        = {1576--1583},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20085},
  doi          = {10.1002/JCC.20085},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/KritayakornupongPR04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KuhnKS04,
  author       = {Bernd Kuhn and
                  Peter A. Kollman and
                  Martin Stahl},
  title        = {Prediction of pKa shifts in proteins using a combination of molecular
                  mechanical and continuum solvent calculations},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {15},
  pages        = {1865--1872},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20111},
  doi          = {10.1002/JCC.20111},
  timestamp    = {Wed, 16 Mar 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/KuhnKS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KumarKMS04,
  author       = {Anil Kumar and
                  Michaela Knapp{-}Mohammady and
                  P. C. Mishra and
                  S{\'{a}}ndor Suhai},
  title        = {A theoretical study of structures and electron affinities of radical
                  anions of guanine-cytosine, adenine-thymine, and hypoxanthine-cytosine
                  base pairs},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {8},
  pages        = {1047--1059},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20020},
  doi          = {10.1002/JCC.20020},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/KumarKMS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeeKJKKCY04,
  author       = {Ho{-}Jin Lee and
                  Jong Hyun Kim and
                  Hee Jung Jung and
                  Kun{-}Young Kim and
                  Eun{-}Jung Kim and
                  Young{-}Sang Choi and
                  Chang{-}Ju Yoon},
  title        = {Computational study of conformational preferences of thioamide-containing
                  azaglycine peptides},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {2},
  pages        = {169--178},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10364},
  doi          = {10.1002/JCC.10364},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/LeeKJKKCY04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeeSO04,
  author       = {Michael S. Lee and
                  Freddie R. Salsbury Jr. and
                  Mark A. Olson},
  title        = {An efficient hybrid explicit/implicit solvent method for biomolecular
                  simulations{\textdagger}},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {16},
  pages        = {1967--1978},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20119},
  doi          = {10.1002/JCC.20119},
  timestamp    = {Sat, 09 Apr 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/LeeSO04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeeYKKKL04,
  author       = {Oh{-}Seuk Lee and
                  Kiyull Yang and
                  Keum Duck Kang and
                  In Sun Koo and
                  Chan{-}Kyung Kim and
                  Ikchoon Lee},
  title        = {Ab initio and {DFT} studies on hydrolyses of phosphorus halides},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {14},
  pages        = {1740--1748},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20104},
  doi          = {10.1002/JCC.20104},
  timestamp    = {Wed, 16 Mar 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/LeeYKKKL04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeiZKT04,
  author       = {Ming Lei and
                  Maria I. Zavodszky and
                  Leslie A. Kuhn and
                  M. F. Thorpe},
  title        = {Sampling protein conformations and pathways},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {9},
  pages        = {1133--1148},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20041},
  doi          = {10.1002/JCC.20041},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/LeiZKT04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiF04,
  author       = {Xiang{-}Yuan Li and
                  Ke{-}Xiang Fu},
  title        = {Continuous medium theory for nonequilibrium solvation: I. How to correctly
                  evaluate solvation free energy of nonequilibrium},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {4},
  pages        = {500--509},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10377},
  doi          = {10.1002/JCC.10377},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/LiF04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiFZS04,
  author       = {Xiang{-}Yuan Li and
                  Ke{-}Xiang Fu and
                  Quan Zhu and
                  Min{-}Hua Shan},
  title        = {Continuous medium theory for nonequilibrium solvation: {II.} Interaction
                  energy between solute charge and reaction field and single-sphere
                  model for spectral shift},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {6},
  pages        = {835--842},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20015},
  doi          = {10.1002/JCC.20015},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/LiFZS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiJ04,
  author       = {Hui Li and
                  Jan H. Jensen},
  title        = {Improving the efficiency and convergence of geometry optimization
                  with the polarizable continuum model: New energy gradients and molecular
                  surface tessellation},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {12},
  pages        = {1449--1462},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20072},
  doi          = {10.1002/JCC.20072},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/LiJ04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiSHR04,
  author       = {Genyuan Li and
                  Jacqueline Schoendorf and
                  Tak{-}San Ho and
                  Herschel A. Rabitz},
  title        = {Multicut-HDMR with an application to an ionospheric model},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {9},
  pages        = {1149--1156},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20040},
  doi          = {10.1002/JCC.20040},
  timestamp    = {Mon, 26 Jun 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/LiSHR04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiW04,
  author       = {Qian{-}Shu Li and
                  Chao Yang Wang},
  title        = {Direct dynamic study on the hydrogen abstraction reaction {CH3CN}
                  + {OH} {CH2CN} + {H2O}},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {2},
  pages        = {251--257},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10194},
  doi          = {10.1002/JCC.10194},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/LiW04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiaoW04,
  author       = {Bo Liao and
                  Tian{-}Ming Wang},
  title        = {New 2D graphical representation of {DNA} sequences},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {11},
  pages        = {1364--1368},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20060},
  doi          = {10.1002/JCC.20060},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/LiaoW04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiddellMMW04,
  author       = {Michael J. Liddell and
                  Davor Margetic and
                  Anthony S. Mitchell and
                  Ronald N. Warrener},
  title        = {An {AM1} semiempirical study of host-guest complexation in hemicarcerand
                  complexes},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {4},
  pages        = {542--557},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10404},
  doi          = {10.1002/JCC.10404},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/LiddellMMW04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LinnantoK04,
  author       = {Juha Linnanto and
                  Jouko E. Korppi{-}Tommola},
  title        = {Semiempirical {PM5} molecular orbital study on chlorophylls and bacteriochlorophylls:
                  Comparison of semiempirical, ab initio, and density functional results},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {1},
  pages        = {123--138},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10344},
  doi          = {10.1002/JCC.10344},
  timestamp    = {Thu, 24 Mar 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/LinnantoK04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LopezFRPKP04,
  author       = {Xavier L{\'{o}}pez and
                  Jorge A. Fern{\'{a}}ndez and
                  Susanna Romo and
                  Jean Fran{\c{c}}ois Paul and
                  Leonid Kazansky and
                  Josep M. Poblet},
  title        = {Are the solvent effects critical in the modeling of polyoxoanions?},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {12},
  pages        = {1542--1549},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20083},
  doi          = {10.1002/JCC.20083},
  timestamp    = {Thu, 14 Oct 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/LopezFRPKP04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LovalloK04,
  author       = {Christopher C. Lovallo and
                  Mariusz Klobukowski},
  title        = {Improved model core potentials for the second- and third-row transition
                  metals},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {9},
  pages        = {1206--1213},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20044},
  doi          = {10.1002/JCC.20044},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/LovalloK04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LuKW04,
  author       = {Nandou Lu and
                  David A. Kofke and
                  Thomas B. Woolf},
  title        = {Improving the efficiency and reliability of free energy perturbation
                  calculations using overlap sampling methods},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {1},
  pages        = {28--40},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10369},
  doi          = {10.1002/JCC.10369},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/LuKW04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Mackerell04,
  author       = {Alexander D. MacKerell Jr.},
  title        = {Empirical force fields for biological macromolecules: Overview and
                  issues},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {13},
  pages        = {1584--1604},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20082},
  doi          = {10.1002/JCC.20082},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Mackerell04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MackerellFB04,
  author       = {Alexander D. MacKerell Jr. and
                  Michael Feig and
                  Charles L. Brooks III},
  title        = {Extending the treatment of backbone energetics in protein force fields:
                  Limitations of gas-phase quantum mechanics in reproducing protein
                  conformational distributions in molecular dynamics simulations},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {11},
  pages        = {1400--1415},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20065},
  doi          = {10.1002/JCC.20065},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/MackerellFB04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ManceraKT04,
  author       = {Ricardo L. Mancera and
                  Per K{\"{a}}llblad and
                  Nikolay P. Todorov},
  title        = {Ligand-protein docking using a quantum stochastic tunneling optimization
                  method},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {6},
  pages        = {858--864},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20022},
  doi          = {10.1002/JCC.20022},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/ManceraKT04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MartineauLG04,
  author       = {Eric Martineau and
                  Pierre{-}Jean L'Heureux and
                  John R. Gunn},
  title        = {Biased fragment distribution in {MC} simulation of protein folding},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {15},
  pages        = {1895--1903},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20109},
  doi          = {10.1002/JCC.20109},
  timestamp    = {Wed, 16 Mar 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/MartineauLG04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Masamura04,
  author       = {Masao Masamura},
  title        = {The effect of basis set superposition error on the convergence of
                  intermolecular interaction energies for deprotonated complexes},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {14},
  pages        = {1771--1778},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20106},
  doi          = {10.1002/JCC.20106},
  timestamp    = {Wed, 16 Mar 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/Masamura04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MaurerR04,
  author       = {Richard I. Maurer and
                  Christopher A. Reynolds},
  title        = {A multilayered approach to approximating solute polarization},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {5},
  pages        = {627--631},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10408},
  doi          = {10.1002/JCC.10408},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/MaurerR04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/McQuaidSR04,
  author       = {Michael J. McQuaid and
                  Huai Sun and
                  David Rigby},
  title        = {Development and validation of {COMPASS} force field parameters for
                  molecules with aliphatic azide chains},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {1},
  pages        = {61--71},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10316},
  doi          = {10.1002/JCC.10316},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/McQuaidSR04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MerlitzHW04,
  author       = {Holger Merlitz and
                  Thomas Herges and
                  Wolfgang Wenzel},
  title        = {Fluctuation analysis and accuracy of a large-scale in silico screen},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {13},
  pages        = {1568--1575},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20081},
  doi          = {10.1002/JCC.20081},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/MerlitzHW04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MichelTE04,
  author       = {Julien Michel and
                  Richard D. Taylor and
                  Jonathan W. Essex},
  title        = {The parameterization and validation of generalized born models using
                  the pairwise descreening approximation},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {14},
  pages        = {1760--1770},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20105},
  doi          = {10.1002/JCC.20105},
  timestamp    = {Wed, 16 Mar 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/MichelTE04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MicheliniRAS04,
  author       = {Maria Del Carmen Michelini and
                  Nino Russo and
                  Mohammad Esma{\"{\i}}l Alikhani and
                  Bernard Silvi},
  title        = {Energetic and topological analysis of the reaction of Mo and Mo2 with
                  NH3, C2H2, and {C2H4} molecules},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {13},
  pages        = {1647--1655},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20087},
  doi          = {10.1002/JCC.20087},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/MicheliniRAS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MonganCM04,
  author       = {John Mongan and
                  David A. Case and
                  James Andrew McCammon},
  title        = {Constant pH molecular dynamics in generalized Born implicit solvent},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {16},
  pages        = {2038--2048},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20139},
  doi          = {10.1002/JCC.20139},
  timestamp    = {Fri, 24 Mar 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/MonganCM04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MotokiS04,
  author       = {Takao Motoki and
                  Akinobu Shiga},
  title        = {New reaction simulator {LUMMOX} and its application for prediction
                  of catalytic activities},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {1},
  pages        = {106--111},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10359},
  doi          = {10.1002/JCC.10359},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/MotokiS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MunozGI04,
  author       = {David Mu{\~{n}}oz and
                  Coen de Graaf and
                  Francesc Illas},
  title        = {Putting error bars on the Ab Initio theoretical estimates of the magnetic
                  coupling constants: The parent compounds of superconducting cuprates
                  as a case study},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {10},
  pages        = {1234--1241},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20052},
  doi          = {10.1002/JCC.20052},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/MunozGI04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NairBJ04,
  author       = {Nisanth N. Nair and
                  Thomas Bredow and
                  Karl Jug},
  title        = {Molecular dynamics implementation in {MSINDO:} Study of silicon clusters},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {10},
  pages        = {1255--1263},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20005},
  doi          = {10.1002/JCC.20005},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/NairBJ04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NakataBTN04,
  author       = {Ayako Nakata and
                  T. Baba and
                  H. Takahashi and
                  Hiromi Nakai},
  title        = {Theoretical study on the excited states of psoralen compounds bonded
                  to a thymine residue},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {2},
  pages        = {179--188},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10380},
  doi          = {10.1002/JCC.10380},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/NakataBTN04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NakataBTN04a,
  author       = {Ayako Nakata and
                  T. Baba and
                  H. Takahashi and
                  Hiromi Nakai},
  title        = {Theoretical study on the excited states of psoralen compounds bonded
                  to a thymine residue},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {3},
  pages        = {309},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20009},
  doi          = {10.1002/JCC.20009},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/NakataBTN04a.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NetzloffG04,
  author       = {Heather Netzloff and
                  Mark S. Gordon},
  title        = {Fast fragments: The development of a parallel effective fragment potential
                  method},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {15},
  pages        = {1926--1936},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20135},
  doi          = {10.1002/JCC.20135},
  timestamp    = {Wed, 16 Mar 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/NetzloffG04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NeugebauerR04,
  author       = {Johannes Neugebauer and
                  Markus Reiher},
  title        = {Vibrational center-ligand couplings in transition metal complexes},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {4},
  pages        = {587--597},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10376},
  doi          = {10.1002/JCC.10376},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/NeugebauerR04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OhtaO04,
  author       = {Yasuhito Ohta and
                  Koji Ohta},
  title        = {Interconversion behavior of the C{\unicode{63743}}H bond in the {CH}
                  radical cation: Ab initio molecular dynamics study},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {15},
  pages        = {1910--1919},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20134},
  doi          = {10.1002/JCC.20134},
  timestamp    = {Wed, 16 Mar 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/OhtaO04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OostenbrinkVMG04,
  author       = {Chris Oostenbrink and
                  Alessandra Villa and
                  Alan E. Mark and
                  Wilfred F. van Gunsteren},
  title        = {A biomolecular force field based on the free enthalpy of hydration
                  and solvation: The {GROMOS} force-field parameter sets 53A5 and 53A6},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {13},
  pages        = {1656--1676},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20090},
  doi          = {10.1002/JCC.20090},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/OostenbrinkVMG04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OzkanM04,
  author       = {S. Banu Ozkan and
                  Hagai Meirovitch},
  title        = {Conformational search of peptides and proteins: Monte Carlo minimization
                  with an adaptive bias method applied to the heptapeptide deltorphin},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {4},
  pages        = {565--572},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10399},
  doi          = {10.1002/JCC.10399},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/OzkanM04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PascaleZGCOD04,
  author       = {Fabien Pascale and
                  Claudio Marcelo Zicovich{-}Wilson and
                  F. L{\'{o}}pez Gejo and
                  Bartolomeo Civalleri and
                  Roberto Orlando and
                  Roberto Dovesi},
  title        = {The calculation of the vibrational frequencies of crystalline compounds
                  and its implementation in the {CRYSTAL} code},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {6},
  pages        = {888--897},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20019},
  doi          = {10.1002/JCC.20019},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/PascaleZGCOD04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PatelB04,
  author       = {Sandeep Patel and
                  Charles L. Brooks III},
  title        = {{CHARMM} fluctuating charge force field for proteins: {I} parameterization
                  and application to bulk organic liquid simulations},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {1},
  pages        = {1--16},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10355},
  doi          = {10.1002/JCC.10355},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/PatelB04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PatelMB04,
  author       = {Sandeep Patel and
                  Alexander D. MacKerell Jr. and
                  Charles L. Brooks III},
  title        = {{CHARMM} fluctuating charge force field for proteins: {II} Protein/solvent
                  properties from molecular dynamics simulations using a nonadditive
                  electrostatic model},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {12},
  pages        = {1504--1514},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20077},
  doi          = {10.1002/JCC.20077},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/PatelMB04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PatraK04,
  author       = {Michael Patra and
                  Mikko Karttunen},
  title        = {Systematic comparison of force fields for microscopic simulations
                  of NaCl in aqueous solutions: Diffusion, free energy of hydration,
                  and structural properties},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {5},
  pages        = {678--689},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10417},
  doi          = {10.1002/JCC.10417},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/PatraK04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PelmenschikovCS04,
  author       = {Vladimir Pelmenschikov and
                  Kyung{-}Bin Cho and
                  Per E. M. Siegbahn},
  title        = {Class {I} ribonucleotide reductase revisited: The effect of removing
                  a proton on Glu441},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {3},
  pages        = {311--321},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10389},
  doi          = {10.1002/JCC.10389},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/PelmenschikovCS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PerczelHFC04,
  author       = {Andr{\'{a}}s Perczel and
                  P{\'{e}}ter Hud{\'{a}}ky and
                  Anna K. F{\"{u}}z{\'{e}}ry and
                  Imre G. Csizmadia},
  title        = {Stability issues of covalently and noncovalently bonded peptide subunits},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {8},
  pages        = {1084--1100},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20028},
  doi          = {10.1002/JCC.20028},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/PerczelHFC04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PereiraFR04,
  author       = {Susana Pereira and
                  Pedro Alexandrino Fernandes and
                  Maria Jo{\~{a}}o Ramos},
  title        = {Theoretical study of ribonucleotide reductase mechanism-based inhibition
                  by 2-azido-2-deoxyribonucleoside 5-diphosphates},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {2},
  pages        = {227--237},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10375},
  doi          = {10.1002/JCC.10375},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/PereiraFR04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PereiraFR04a,
  author       = {Susana Pereira and
                  Pedro Alexandrino Fernandes and
                  Maria Jo{\~{a}}o Ramos},
  title        = {Mechanism for ribonucleotide reductase inactivation by the anticancer
                  drug gemcitabine},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {10},
  pages        = {1286--1294},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20054},
  doi          = {10.1002/JCC.20054},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/PereiraFR04a.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PettersenGHCGMF04,
  author       = {Eric F. Pettersen and
                  Thomas D. Goddard and
                  Conrad C. Huang and
                  Gregory S. Couch and
                  Daniel M. Greenblatt and
                  Elaine C. Meng and
                  Thomas E. Ferrin},
  title        = {{UCSF} Chimera - {A} visualization system for exploratory research
                  and analysis},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {13},
  pages        = {1605--1612},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20084},
  doi          = {10.1002/JCC.20084},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/PettersenGHCGMF04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PiacenzaG04,
  author       = {Manuel Piacenza and
                  Stefan Grimme},
  title        = {Systematic quantum chemical study of DNA-base tautomers},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {1},
  pages        = {83--99},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10365},
  doi          = {10.1002/JCC.10365},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/PiacenzaG04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PiquemalWFDGG04,
  author       = {Jean{-}Philip Piquemal and
                  Benjamin Williams{-}Hubbard and
                  Natalie Fey and
                  Robert J. Deeth and
                  Nohad Gresh and
                  Claude Giessner{-}Prettre},
  title        = {Inclusion of the ligand field contribution in a polarizable molecular
                  mechanics: {SIBFA-LF}},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {2},
  pages        = {308},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10415},
  doi          = {10.1002/JCC.10415},
  timestamp    = {Mon, 05 Feb 2024 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/PiquemalWFDGG04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Pomelli04,
  author       = {Christian Silvio Pomelli},
  title        = {A tessellationless integration grid for the polarizable continuum
                  model reaction field},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {12},
  pages        = {1532--1541},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20076},
  doi          = {10.1002/JCC.20076},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Pomelli04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PrabhuZS04,
  author       = {Ninad V. Prabhu and
                  Peijuan Zhu and
                  Kim A. Sharp},
  title        = {Implementation and testing of stable, fast implicit solvation in molecular
                  dynamics using the smooth-permittivity finite difference Poisson-Boltzmann
                  method},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {16},
  pages        = {2049--2064},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20138},
  doi          = {10.1002/JCC.20138},
  timestamp    = {Wed, 16 Mar 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/PrabhuZS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PreussSSFB04,
  author       = {Martin Preuss and
                  Wolf G. Schmidt and
                  Kaori Seino and
                  J{\"{u}}rgen Furthm{\"{u}}ller and
                  Friedhelm Bechstedt},
  title        = {Ground- and excited-state properties of {DNA} base molecules from
                  plane-wave calculations using ultrasoft pseudopotentials},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {1},
  pages        = {112--122},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10372},
  doi          = {10.1002/JCC.10372},
  timestamp    = {Mon, 26 Oct 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/PreussSSFB04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PutzRS04,
  author       = {Mihai V. Putz and
                  Nino Russo and
                  Emilia Sicilia},
  title        = {On the applicability of the {HSAB} principle through the use of improved
                  computational schemes for chemical hardness evaluation},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {7},
  pages        = {994--1003},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20027},
  doi          = {10.1002/JCC.20027},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/PutzRS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/QuZLZZ04,
  author       = {Zheng{-}Wang Qu and
                  Hui Zhu and
                  Ze{-}Sheng Li and
                  Xing{-}Kang Zhang and
                  Qi{-}Yuan Zhang},
  title        = {Density functional investigation of reaction of borohydride cation
                  {BH2+} with propylene},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {2},
  pages        = {258--264},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10229},
  doi          = {10.1002/JCC.10229},
  timestamp    = {Thu, 28 Jan 2021 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/QuZLZZ04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Quapp04,
  author       = {Wolfgang Quapp},
  title        = {Reaction pathways and projection operators: Application to string
                  methods},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {10},
  pages        = {1277--1285},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20053},
  doi          = {10.1002/JCC.20053},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Quapp04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RenC04,
  author       = {Yi Ren and
                  San{-}Yan Chu},
  title        = {Modified Gaussian-2 level investigation of the identity ion-pair {SN2}
                  reactions of lithium halide and methyl halide with inversion and retention
                  mechanisms},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {4},
  pages        = {461--471},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10394},
  doi          = {10.1002/JCC.10394},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/RenC04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RevelesK04,
  author       = {J. Ulises Reveles and
                  Andreas M. K{\"{o}}ster},
  title        = {Geometry optimization in density functional methods},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {9},
  pages        = {1109--1116},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20034},
  doi          = {10.1002/JCC.20034},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/RevelesK04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RicoLER04,
  author       = {Jaime Fern{\'{a}}ndez Rico and
                  Rafael L{\'{o}}pez and
                  Ignacio Ema and
                  Guillermo Ram{\'{\i}}rez},
  title        = {Electrostatic potentials and fields from density expansions of deformed
                  atoms in molecules},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {11},
  pages        = {1347--1354},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20061},
  doi          = {10.1002/JCC.20061},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/RicoLER04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RicoLER04a,
  author       = {Jaime Fern{\'{a}}ndez Rico and
                  Rafael L{\'{o}}pez and
                  Ignacio Ema and
                  Guillermo Ram{\'{\i}}rez},
  title        = {Efficiency of the algorithms for the calculation of Slater molecular
                  integrals in polyatomic molecules},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {16},
  pages        = {1987--1994},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20131},
  doi          = {10.1002/JCC.20131},
  timestamp    = {Wed, 16 Mar 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/RicoLER04a.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RicoLREL04,
  author       = {Jaime Fern{\'{a}}ndez Rico and
                  Rafael L{\'{o}}pez and
                  Guillermo Ram{\'{\i}}rez and
                  Ignacio Ema and
                  E. V. Lude{\~{n}}a},
  title        = {Analytical method for the representation of atoms-in-molecules densities},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {11},
  pages        = {1355--1363},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20064},
  doi          = {10.1002/JCC.20064},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/RicoLREL04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Robertazzibsc04,
  author       = {Arturo Robertazzi and
                  James A. Platts},
  title        = {Hydrogen bonding, solvation, and hydrolysis of cisplatin: {A} theoretical
                  study},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {8},
  pages        = {1060--1067},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20038},
  doi          = {10.1002/JCC.20038},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Robertazzibsc04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Saunders04,
  author       = {Martin R. Saunders},
  title        = {Stochastic search for isomers on a quantum mechanical surface},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {5},
  pages        = {621--626},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10407},
  doi          = {10.1002/JCC.10407},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Saunders04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Sayyed-AhmadTO04,
  author       = {Abdallah Sayyed{-}Ahmad and
                  Kagan Tuncay and
                  Peter J. Ortoleva},
  title        = {Efficient solution technique for solving the Poisson-Boltzmann equation},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {8},
  pages        = {1068--1074},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20039},
  doi          = {10.1002/JCC.20039},
  timestamp    = {Mon, 26 Oct 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/Sayyed-AhmadTO04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Schmid04,
  author       = {Rochus Schmid},
  title        = {Car-Parrinello simulations with a real space method},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {6},
  pages        = {799--812},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20008},
  doi          = {10.1002/JCC.20008},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Schmid04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShahHM04,
  author       = {Premal S. Shah and
                  Geoffrey K. Hom and
                  Stephen L. Mayo},
  title        = {Preprocessing of rotamers for protein design calculations},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {14},
  pages        = {1797--1800},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20097},
  doi          = {10.1002/JCC.20097},
  timestamp    = {Wed, 16 Mar 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/ShahHM04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShaoCC04,
  author       = {Xueguang Shao and
                  Longjiu Cheng and
                  Wensheng Cai},
  title        = {A dynamic lattice searching method for fast optimization of Lennard-Jones
                  clusters},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {14},
  pages        = {1693--1698},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20096},
  doi          = {10.1002/JCC.20096},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/ShaoCC04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShenJJLSY04,
  author       = {Qi Shen and
                  Jian{-}Hui Jiang and
                  Chen{-}Xu Jiao and
                  Wei{-}Qi Lin and
                  Guo{-}Li Shen and
                  Ru{-}Qin Yu},
  title        = {Hybridized particle swarm algorithm for adaptive structure training
                  of multilayer feed-forward neural network: {QSAR} studies of bioactivity
                  of organic compounds},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {14},
  pages        = {1726--1735},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20094},
  doi          = {10.1002/JCC.20094},
  timestamp    = {Wed, 16 Mar 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/ShenJJLSY04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShengLLXS04,
  author       = {Li Sheng and
                  Ze{-}Sheng Li and
                  Jing{-}Yao Liu and
                  Jing{-}Fa Xiao and
                  Chia{-}Chung Sun},
  title        = {Ab initio direct dynamics studies on the reaction of {H} atom with
                  CH3CH2Cl},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {1},
  pages        = {72--82},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10305},
  doi          = {10.1002/JCC.10305},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/ShengLLXS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShengLLXS04a,
  author       = {Li Sheng and
                  Ze{-}Sheng Li and
                  Jing{-}Yao Liu and
                  Jing{-}Fa Xiao and
                  Chia{-}Chung Sun},
  title        = {Theoretical study on the rate constants for the {C2H5} + HBr {C2H6}
                  + Br reaction},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {3},
  pages        = {423--428},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10388},
  doi          = {10.1002/JCC.10388},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/ShengLLXS04a.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShuklaL04,
  author       = {M. K. Shukla and
                  Jerzy Leszczynski},
  title        = {{TDDFT} investigation on nucleic acid bases: Comparison with experiments
                  and standard approach},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {5},
  pages        = {768--778},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20007},
  doi          = {10.1002/JCC.20007},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/ShuklaL04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SimsWM04,
  author       = {Peter A. Sims and
                  Chung F. Wong and
                  James Andrew McCammon},
  title        = {Charge optimization of the interface between protein kinases and their
                  ligands},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {11},
  pages        = {1416--1429},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20067},
  doi          = {10.1002/JCC.20067},
  timestamp    = {Tue, 21 Mar 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/SimsWM04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SolerFC04,
  author       = {Philippe Soler and
                  Franck Fuster and
                  Hilaire Chevreau},
  title        = {Fast topological analysis of 2D and 3D grids of data: Application
                  to the atoms in molecule {(AIM)} and the electron localization function
                  {(ELF)}},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {15},
  pages        = {1920--1925},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20102},
  doi          = {10.1002/JCC.20102},
  timestamp    = {Wed, 16 Mar 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/SolerFC04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SongWZS04,
  author       = {Lingchun Song and
                  Wei Wu and
                  Qianer Zhang and
                  Sason Shaik},
  title        = {A practical valence bond method: {A} configuration interaction method
                  approach with perturbation theoretic facility},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {4},
  pages        = {472--478},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10382},
  doi          = {10.1002/JCC.10382},
  timestamp    = {Fri, 05 Feb 2021 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/SongWZS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Soto-CastroG04,
  author       = {Delia Soto{-}Castro and
                  Patricia Guadarrama},
  title        = {Macrocyclic vs. dendrimeric effect. {A} {DFT} study},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {10},
  pages        = {1215--1226},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20046},
  doi          = {10.1002/JCC.20046},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Soto-CastroG04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Stern04,
  author       = {Harry A. Stern},
  title        = {Simple algorithm for isothermal-isobaric molecular dynamics},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {5},
  pages        = {749--761},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20001},
  doi          = {10.1002/JCC.20001},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Stern04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SzabelskiT04,
  author       = {Pawel Szabelski and
                  Julian Talbot},
  title        = {Kinetics and equilibrium of multicomponent adsorption on chiraly templated
                  surfaces},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {14},
  pages        = {1779--1786},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20107},
  doi          = {10.1002/JCC.20107},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/SzabelskiT04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TatsumiFN04,
  author       = {Rie Tatsumi and
                  Yoshifumi Fukunishi and
                  Haruki Nakamura},
  title        = {A hybrid method of molecular dynamics and harmonic dynamics for docking
                  of flexible ligand to flexible receptor},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {16},
  pages        = {1995--2005},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20133},
  doi          = {10.1002/JCC.20133},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/TatsumiFN04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Totrov04,
  author       = {Maxim Totrov},
  title        = {Accurate and efficient generalized born model based on solvent accessibility:
                  Derivation and application for LogP octanol/water prediction and flexible
                  peptide docking},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {4},
  pages        = {609--619},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10392},
  doi          = {10.1002/JCC.10392},
  timestamp    = {Wed, 07 Dec 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/Totrov04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Tubert-BrohmanGRJ04,
  author       = {Ivan Tubert{-}Brohman and
                  Cristiano Ruch Werneck Guimar{\~{a}}es and
                  Matthew P. Repasky and
                  William L. Jorgensen},
  title        = {Extension of the {PDDG/PM3} and {PDDG/MNDO} semiempirical molecular
                  orbital methods to the halogens},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {1},
  pages        = {138--150},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10356},
  doi          = {10.1002/JCC.10356},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Tubert-BrohmanGRJ04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Udier-BlagoviTPJ04,
  author       = {Marina Udier{-}Blagovi and
                  Patricia Morales De Tirado and
                  Shoshannah A. Pearlman and
                  William L. Jorgensen},
  title        = {Accuracy of free energies of hydration using {CM1} and {CM3} atomic
                  charges},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {11},
  pages        = {1322--1332},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20059},
  doi          = {10.1002/JCC.20059},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Udier-BlagoviTPJ04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/UmedaKN04,
  author       = {Hiroaki Umeda and
                  Shiro Koseki and
                  Umpei Nagashima},
  title        = {Improvement of parallelization performance of {GAMESS:} Global sum
                  and (semi-)direct integral calculation in multireference perturbation
                  calculation},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {9},
  pages        = {1175--1183},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20042},
  doi          = {10.1002/JCC.20042},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/UmedaKN04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/UrataTTMUS04,
  author       = {Shingo Urata and
                  Seiji Tsuzuki and
                  Akira Takada and
                  Masuhiro Mikami and
                  Tadafumi Uchimaru and
                  Akira Sekiya},
  title        = {Analysis of the intermolecular interactions between CH3OCH3, CF3OCH3,
                  CF3OCF3, and CH2F2, {CHF3}},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {3},
  pages        = {447--459},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10395},
  doi          = {10.1002/JCC.10395},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/UrataTTMUS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VadaliSKKTM04,
  author       = {Ramkumar V. Vadali and
                  Yan Shi and
                  Sameer Kumar and
                  Laxmikant V. Kal{\'{e}} and
                  Mark E. Tuckerman and
                  Glenn J. Martyna},
  title        = {Scalable fine-grained parallelization of plane-wave-based ab initio
                  molecular dynamics for large supercomputers},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {16},
  pages        = {2006--2022},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20113},
  doi          = {10.1002/JCC.20113},
  timestamp    = {Wed, 16 Mar 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/VadaliSKKTM04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VasilkoskiW04,
  author       = {Zlatko Vasilkoski and
                  David L. Weaver},
  title        = {Diffusion-collision model algorithms for protein folding kinetics},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {8},
  pages        = {1101--1107},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20032},
  doi          = {10.1002/JCC.20032},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/VasilkoskiW04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VolkovC04,
  author       = {Anatoliy Volkov and
                  Philip Coppens},
  title        = {Calculation of electrostatic interaction energies in molecular dimers
                  from atomic multipole moments obtained by different methods of electron
                  density partitioning},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {7},
  pages        = {921--934},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20023},
  doi          = {10.1002/JCC.20023},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/VolkovC04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WagonerB04,
  author       = {Jason Wagoner and
                  Nathan A. Baker},
  title        = {Solvation forces on biomolecular structures: {A} comparison of explicit
                  solvent and Poisson-Boltzmann models},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {13},
  pages        = {1623--1629},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20089},
  doi          = {10.1002/JCC.20089},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/WagonerB04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WagonerB04a,
  author       = {Jason Wagoner and
                  Nathan A. Baker},
  title        = {Jason Wagoner and Nathan A. Baker, "Solvation forces on biomolecular
                  structures: {A} comparison of explicit solvent and Poisson-Boltzmann
                  models, "Journal of Computational Chemistry(2004) 25(13) 1623-1629},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {14},
  pages        = {1801},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20108},
  doi          = {10.1002/JCC.20108},
  timestamp    = {Thu, 10 Feb 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/WagonerB04a.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WanCF04,
  author       = {Shunzhou Wan and
                  Peter V. Coveney and
                  Darren R. Flower},
  title        = {Large-scale molecular dynamics simulations of HLA-A*0201 complexed
                  with a tumor-specific antigenic peptide: Can the {\(\alpha\)}3 and
                  {\(\beta\)}2m domains be neglected?},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {15},
  pages        = {1803--1813},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20100},
  doi          = {10.1002/JCC.20100},
  timestamp    = {Wed, 16 Mar 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/WanCF04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WanZY04,
  author       = {Jian Wan and
                  Li Zhang and
                  Guangfu Yang},
  title        = {Quantitative structure-activity relationships for phenyl triazolinones
                  of protoporphyrinogen oxidase inhibitors: {A} density functional theory
                  study},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {15},
  pages        = {1827--1832},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20122},
  doi          = {10.1002/JCC.20122},
  timestamp    = {Wed, 16 Mar 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/WanZY04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangD04,
  author       = {Zhi{-}Xiang Wang and
                  Yong Duan},
  title        = {Solvation effects on alanine dipeptide: {A} MP2/cc-pVTZ//MP2/6-31G**
                  study of ({\(\Phi\)}, {\(\Psi\)}) energy maps and conformers in the
                  gas phase, ether, and water},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {14},
  pages        = {1699--1716},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20092},
  doi          = {10.1002/JCC.20092},
  timestamp    = {Wed, 16 Mar 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/WangD04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangL04,
  author       = {Fan Wang and
                  Lemin Li},
  title        = {Numerical examination of performance of some exchange-correlation
                  functionals for molecules containing heavy elements},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {5},
  pages        = {669--677},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10421},
  doi          = {10.1002/JCC.10421},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/WangL04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangLLS04,
  author       = {Li Wang and
                  Jing{-}Yao Liu and
                  Ze{-}Sheng Li and
                  Chia{-}Chung Sun},
  title        = {Direct ab initio dynamics studies on the hydrogen-abstraction reactions
                  of {OH} radicals with {HOX} {(X} = F, Cl, and Br)},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {4},
  pages        = {558--564},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10403},
  doi          = {10.1002/JCC.10403},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/WangLLS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangMW04,
  author       = {Yi{-}Gui Wang and
                  Ch{\'{e}}rif F. Matta and
                  Nick Henry Werstiuk},
  title        = {Comparison of localization and delocalization indices obtained with
                  Hartree-Fock and conventional correlated methods: Effect of Coulomb
                  correlation},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {2},
  pages        = {309--459},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10414},
  doi          = {10.1002/JCC.10414},
  timestamp    = {Thu, 23 Jun 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/WangMW04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangWCKC04,
  author       = {Junmei Wang and
                  Romain M. Wolf and
                  James W. Caldwell and
                  Peter A. Kollman and
                  David A. Case},
  title        = {Development and testing of a general amber force field},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {9},
  pages        = {1157--1174},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20035},
  doi          = {10.1002/JCC.20035},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/WangWCKC04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Wiberg04,
  author       = {Kenneth B. Wiberg},
  title        = {Basis set effects on calculated geometries: 6-311++G** vs. aug-cc-pVDZ},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {11},
  pages        = {1342--1346},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20058},
  doi          = {10.1002/JCC.20058},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Wiberg04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WibergW04,
  author       = {Kenneth B. Wiberg and
                  Yi{-}Gui Wang},
  title        = {Conformational energies for 2-substituted butanes},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {9},
  pages        = {1127--1132},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20036},
  doi          = {10.1002/JCC.20036},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/WibergW04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WingetC04,
  author       = {Paul Winget and
                  Timothy Clark},
  title        = {Enthalpies of formation from {B3LYP} calculations},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {5},
  pages        = {725--733},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10398},
  doi          = {10.1002/JCC.10398},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/WingetC04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WitekM04,
  author       = {Henryk A. Witek and
                  Keiji Morokuma},
  title        = {Systematic study of vibrational frequencies calculated with the self-consistent
                  charge density functional tight-binding method},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {15},
  pages        = {1858--1864},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20112},
  doi          = {10.1002/JCC.20112},
  timestamp    = {Sat, 09 Apr 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/WitekM04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/X04,
  title        = {Publisher's note: Sir John A. Pople, 1925-2004},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {9},
  pages        = {1108},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20049},
  doi          = {10.1002/JCC.20049},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/X04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/X04a,
  title        = {Publisher's Note: "Software News and Updates" section of the Journal
                  of Computational Chemistry},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {14},
  pages        = {i},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20136},
  doi          = {10.1002/JCC.20136},
  timestamp    = {Thu, 10 Feb 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/X04a.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XiangZZ04,
  author       = {Yun Xiang and
                  Da W. Zhang and
                  John Z. H. Zhang},
  title        = {Fully quantum mechanical energy optimization for protein-ligand structure},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {12},
  pages        = {1431--1437},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20069},
  doi          = {10.1002/JCC.20069},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/XiangZZ04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XieZ04,
  author       = {Daiqian Xie and
                  Jun Zeng},
  title        = {Hydrogen bonding and solvatochromatic shift of the lowest 1(n, *)
                  excitation of s-tetrazine in its hydrated clusters and dilute solutions},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {12},
  pages        = {1487--1495},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20074},
  doi          = {10.1002/JCC.20074},
  timestamp    = {Thu, 14 Oct 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/XieZ04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YamabeT04,
  author       = {Shinichi Yamabe and
                  Noriko Tsuchida},
  title        = {A computational study of the role of hydrogen bonds in {SN1} and {E1}
                  reactions},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {4},
  pages        = {598--608},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10412},
  doi          = {10.1002/JCC.10412},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/YamabeT04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YanXZZX04,
  author       = {Weizhong Yan and
                  Ying Xue and
                  Hua Zhu and
                  Jun Zeng and
                  Daiqian Xie},
  title        = {A theoretical study of solvent effects on tautomerism and electronic
                  absorption spectra of 3-hydroxy-2-mercaptopyridine and 2, 3-dihydroxypyridine},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {15},
  pages        = {1833--1839},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20123},
  doi          = {10.1002/JCC.20123},
  timestamp    = {Sat, 09 Apr 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/YanXZZX04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Yang04,
  author       = {Jinn{-}Moon Yang},
  title        = {Development and evaluation of a generic evolutionary method for protein-ligand
                  docking},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {6},
  pages        = {843--857},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20013},
  doi          = {10.1002/JCC.20013},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Yang04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YangWH04,
  author       = {Feng Yang and
                  Zhen{-}Dong Wang and
                  Yun{-}Ping Huang},
  title        = {Modification of the Wiener index 4},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {6},
  pages        = {881--887},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20016},
  doi          = {10.1002/JCC.20016},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/YangWH04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YtrebergZ04,
  author       = {F. Marty Ytreberg and
                  Daniel M. Zuckerman},
  title        = {Efficient use of nonequilibrium measurement to estimate free energy
                  differences for molecular systems},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {14},
  pages        = {1749--1759},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20103},
  doi          = {10.1002/JCC.20103},
  timestamp    = {Sat, 09 Apr 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/YtrebergZ04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YuanMT04,
  author       = {Zheng Yuan and
                  John S. Mattick and
                  Rohan D. Teasdale},
  title        = {SVMtm: Support vector machines to predict transmembrane segments},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {5},
  pages        = {632--636},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10411},
  doi          = {10.1002/JCC.10411},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/YuanMT04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZarzyckiCS04,
  author       = {Piotr Zarzycki and
                  Robert Charmas and
                  Pawel Szabelski},
  title        = {Study of proton adsorption at heterogeneous oxide/electrolyte interface.
                  Prediction of the surface potential using Monte Carlo simulations
                  and 1-pK approach},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {5},
  pages        = {704--711},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10419},
  doi          = {10.1002/JCC.10419},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/ZarzyckiCS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZengX04,
  author       = {Jun Zeng and
                  Daiqian Xie},
  title        = {Hydrogen bonding and solvent effects on the lowest 1(n, *) excitations
                  of triazines in water},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {6},
  pages        = {813--822},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20017},
  doi          = {10.1002/JCC.20017},
  timestamp    = {Thu, 14 Oct 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/ZengX04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangLLS04,
  author       = {Jia{-}Xu Zhang and
                  Jing{-}Yao Liu and
                  Ze{-}Sheng Li and
                  Chia{-}Chung Sun},
  title        = {Theoretical study on the mechanism of the 1CHCl + {NO2} reactions},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {9},
  pages        = {1184--1190},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20043},
  doi          = {10.1002/JCC.20043},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/ZhangLLS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangLLS04a,
  author       = {Jia{-}Xu Zhang and
                  Jing{-}Yao Liu and
                  Ze{-}Sheng Li and
                  Chia{-}Chung Sun},
  title        = {Theoretical study on reaction mechanism of the fluoromethylene radical
                  with nitrogen dioxide},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {15},
  pages        = {1888--1894},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20121},
  doi          = {10.1002/JCC.20121},
  timestamp    = {Wed, 16 Mar 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcc/ZhangLLS04a.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangS04,
  author       = {Yang Zhang and
                  Jeffrey Skolnick},
  title        = {{SPICKER:} {A} clustering approach to identify near-native protein
                  folds},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {6},
  pages        = {865--871},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20011},
  doi          = {10.1002/JCC.20011},
  timestamp    = {Tue, 04 Jul 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/ZhangS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangZL04,
  author       = {Yue Zhang and
                  Shaowen Zhang and
                  Qian Shu Li},
  title        = {A dual-level ab initio and hybrid density functional theory dynamics
                  study on the unimolecular decomposition reaction {C2H5O} {CH2O} +
                  {CH3}},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {2},
  pages        = {218--226},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.10373},
  doi          = {10.1002/JCC.10373},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/ZhangZL04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhaoXLXS04,
  author       = {Yi Zhao and
                  Wenguo Xu and
                  Qian{-}Shu Li and
                  Yaoming Xie and
                  Henry F. Schaefer III},
  title        = {The arsenic clusters Asn (n = 1-5) and their anions: Structures, thermochemistry,
                  and electron affinities},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {7},
  pages        = {907--920},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20014},
  doi          = {10.1002/JCC.20014},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/ZhaoXLXS04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Zicovich-Wilson04,
  author       = {Claudio Marcelo Zicovich{-}Wilson and
                  Fabien Pascale and
                  C. Roetti and
                  V. R. Saunders and
                  Roberto Orlando and
                  Roberto Dovesi},
  title        = {Calculation of the vibration frequencies of {\(\alpha\)}-quartz: The
                  effect of Hamiltonian and basis set},
  journal      = {J. Comput. Chem.},
  volume       = {25},
  number       = {15},
  pages        = {1873--1881},
  year         = {2004},
  url          = {https://doi.org/10.1002/jcc.20120},
  doi          = {10.1002/JCC.20120},
  timestamp    = {Sat, 09 Apr 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Zicovich-Wilson04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
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