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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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