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@article{DBLP:journals/jcc/AkamaKN07,
author = {Tomoko Akama and
Masato Kobayashi and
Hiromi Nakai},
title = {Implementation of divide-and-conquer method including Hartree-Fock
exchange interaction},
journal = {J. Comput. Chem.},
volume = {28},
number = {12},
pages = {2003--2012},
year = {2007},
url = {https://doi.org/10.1002/jcc.20707},
doi = {10.1002/JCC.20707},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AkamaKN07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AlabuginM07,
author = {Igor V. Alabugin and
Mariappan Manoharan},
title = {Rehybridization as a general mechanism for maximizing chemical and
supramolecular bonding and a driving force for chemical reactions},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {373--390},
year = {2007},
url = {https://doi.org/10.1002/jcc.20524},
doi = {10.1002/JCC.20524},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AlabuginM07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AlcaroGICPV07,
author = {Stefano Alcaro and
Francesco Gasparrini and
O. Incani and
L. Caglioti and
Marco Pierini and
Claudio Villani},
title = {"Quasi flexible" automatic docking processing for studying stereoselective
recognition mechanisms, part 2: Prediction of Delta Delta {G} of complexation
and \({}^{\mbox{1}}\)H-NMR {NOE} correlation},
journal = {J. Comput. Chem.},
volume = {28},
number = {6},
pages = {1119--1128},
year = {2007},
url = {https://doi.org/10.1002/jcc.20655},
doi = {10.1002/JCC.20655},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AlcaroGICPV07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AlexeevSWG07,
author = {Yuri Alexeev and
Michael W. Schmidt and
Theresa L. Windus and
Mark S. Gordon},
title = {A parallel distributed data {CPHF} algorithm for analytic Hessians},
journal = {J. Comput. Chem.},
volume = {28},
number = {10},
pages = {1685--1694},
year = {2007},
url = {https://doi.org/10.1002/jcc.20633},
doi = {10.1002/JCC.20633},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/AlexeevSWG07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AnjimaTMMKM07,
author = {Hidenori Anjima and
Shinya Tsukamoto and
Hirotoshi Mori and
Masaki Mine and
Mariusz Klobukowski and
Eisaku Miyoshi},
title = {Revised model core potentials of s-block elements},
journal = {J. Comput. Chem.},
volume = {28},
number = {15},
pages = {2424--2430},
year = {2007},
url = {https://doi.org/10.1002/jcc.20612},
doi = {10.1002/JCC.20612},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AnjimaTMMKM07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Bachler07,
author = {Vinzenz Bachler},
title = {Orthogonal natural atomic orbitals form an appropriate one-electron
basis for expanding {CASSCF} wave functions into localized bonding
schemes and their weights},
journal = {J. Comput. Chem.},
volume = {28},
number = {12},
pages = {2013--2019},
year = {2007},
url = {https://doi.org/10.1002/jcc.20718},
doi = {10.1002/JCC.20718},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Bachler07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaderHC07,
author = {R. F. W. Bader and
Jes{\'{u}}s Hern{\'{a}}ndez{-}Trujillo and
Fernando Cort{\'{e}}s{-}Guzm{\'{a}}n},
title = {Chemical bonding: From Lewis to atoms in molecules},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {4--14},
year = {2007},
url = {https://doi.org/10.1002/jcc.20528},
doi = {10.1002/JCC.20528},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BaderHC07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BakerWP07,
author = {Jon Baker and
Krzysztof Wolinski and
Peter Pulay},
title = {Parallel {DFT} gradients using the Fourier Transform Coulomb method},
journal = {J. Comput. Chem.},
volume = {28},
number = {16},
pages = {2581--2588},
year = {2007},
url = {https://doi.org/10.1002/jcc.20765},
doi = {10.1002/JCC.20765},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BakerWP07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BallesterR07,
author = {Pedro J. Ballester and
W. Graham Richards},
title = {Ultrafast shape recognition to search compound databases for similar
molecular shapes},
journal = {J. Comput. Chem.},
volume = {28},
number = {10},
pages = {1711--1723},
year = {2007},
url = {https://doi.org/10.1002/jcc.20681},
doi = {10.1002/JCC.20681},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BallesterR07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BeckM07,
author = {John Frederick Beck and
Yirong Mo},
title = {How resonance assists hydrogen bonding interactions: An energy decomposition
analysis},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {455--466},
year = {2007},
url = {https://doi.org/10.1002/jcc.20523},
doi = {10.1002/JCC.20523},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BeckM07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BegueP07,
author = {Didier B{\'{e}}gu{\'{e}} and
Claude Pouchan},
title = {Vibrational anharmonic calculations in solution: Performance of various
{DFT} approaches},
journal = {J. Comput. Chem.},
volume = {28},
number = {8},
pages = {1456--1462},
year = {2007},
url = {https://doi.org/10.1002/jcc.20693},
doi = {10.1002/JCC.20693},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BegueP07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BerenteCN07,
author = {Imre Berente and
Eszter Czinki and
G{\'{a}}bor N{\'{a}}ray{-}Szab{\'{o}}},
title = {A combined electronegativity equalization and electrostatic potential
fit method for the determination of atomic point charges},
journal = {J. Comput. Chem.},
volume = {28},
number = {12},
pages = {1936--1942},
year = {2007},
url = {https://doi.org/10.1002/jcc.20676},
doi = {10.1002/JCC.20676},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BerenteCN07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BickelhauptSG07,
author = {Friedrich Matthias Bickelhaupt and
Miquel Sol{\`{a}} and
C{\'{e}}lia Fonseca Guerra},
title = {Covalent \emph{versus} ionic bonding in alkalimetal fluoride oligomers},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {238--250},
year = {2007},
url = {https://doi.org/10.1002/jcc.20547},
doi = {10.1002/JCC.20547},
timestamp = {Tue, 07 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/BickelhauptSG07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BohmE07,
author = {Stanislav B{\"{o}}hm and
Otto Exner},
title = {Inductive effects in radicals calculated from {DFT} energies; substituted
bicyclo[2.2.2]octan-1-yloxy radicals},
journal = {J. Comput. Chem.},
volume = {28},
number = {11},
pages = {1783--1789},
year = {2007},
url = {https://doi.org/10.1002/jcc.20694},
doi = {10.1002/JCC.20694},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BohmE07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BolshakovRVOL07,
author = {Vladimir I. Bolshakov and
Vladimir V. Rossikhin and
Eugene O. Voronkov and
Sergiy I. Okovytyy and
Jerzy Leszczynski},
title = {The performance of the new 6-31G\({}^{\mbox{{\#}{\#}}}\) basis set:
Molecular structures and vibrational frequencies of transition metal
carbonyls},
journal = {J. Comput. Chem.},
volume = {28},
number = {4},
pages = {778--782},
year = {2007},
url = {https://doi.org/10.1002/jcc.20596},
doi = {10.1002/JCC.20596},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BolshakovRVOL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BoriesMB07,
author = {Beno{\^{\i}}t Bories and
Daniel Maynau and
Marie{-}Laure Bonnet},
title = {Selected excitation for {CAS-SDCI} calculations},
journal = {J. Comput. Chem.},
volume = {28},
number = {3},
pages = {632--643},
year = {2007},
url = {https://doi.org/10.1002/jcc.20588},
doi = {10.1002/JCC.20588},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BoriesMB07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BoschitschF07,
author = {Alexander H. Boschitsch and
Marcia O. Fenley},
title = {A new outer boundary formulation and energy corrections for the nonlinear
Poisson-Boltzmann equation},
journal = {J. Comput. Chem.},
volume = {28},
number = {5},
pages = {909--921},
year = {2007},
url = {https://doi.org/10.1002/jcc.20565},
doi = {10.1002/JCC.20565},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BoschitschF07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BragaG07,
author = {Scheila Furtado Braga and
Douglas Soares Galv{\~{a}}o},
title = {Molecular dynamics simulation of single wall carbon nanotubes polymerization
under compression},
journal = {J. Comput. Chem.},
volume = {28},
number = {10},
pages = {1724--1734},
year = {2007},
url = {https://doi.org/10.1002/jcc.20684},
doi = {10.1002/JCC.20684},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BragaG07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BrooksFS07,
author = {Charles L. Brooks III and
Gernot Frenking and
Shigeyoshi Sakaki},
title = {Letter from the Editors},
journal = {J. Comput. Chem.},
volume = {28},
number = {11},
pages = {1775},
year = {2007},
url = {https://doi.org/10.1002/jcc.20791},
doi = {10.1002/JCC.20791},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BrooksFS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Budzelaar07,
author = {Peter H. M. Budzelaar},
title = {Geometry optimization using generalized, chemically meaningful constraints},
journal = {J. Comput. Chem.},
volume = {28},
number = {13},
pages = {2226--2236},
year = {2007},
url = {https://doi.org/10.1002/jcc.20740},
doi = {10.1002/JCC.20740},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Budzelaar07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BuiSH07,
author = {Huynh{-}Hoa Bui and
Alexandra J. Schiewe and
Ian S. Haworth},
title = {{WATGEN:} An algorithm for modeling water networks at protein-protein
interfaces},
journal = {J. Comput. Chem.},
volume = {28},
number = {14},
pages = {2241--2251},
year = {2007},
url = {https://doi.org/10.1002/jcc.20751},
doi = {10.1002/JCC.20751},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BuiSH07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BultinckPC07,
author = {Patrick Bultinck and
Robert Ponec and
Ramon Carb{\'{o}}{-}Dorca},
title = {Aromaticity in linear polyacenes: Generalized population analysis
and molecular quantum similarity approach},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {152--160},
year = {2007},
url = {https://doi.org/10.1002/jcc.20491},
doi = {10.1002/JCC.20491},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BultinckPC07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ButtingsrudAA07,
author = {B{\aa}rd Buttingsrud and
Bj{\o}rn K. Alsberg and
Per{-}Olof {\AA}strand},
title = {Validation of critical points in the electron density as descriptors
by building quantitative structure-property relationships for the
atomic polar tensor},
journal = {J. Comput. Chem.},
volume = {28},
number = {13},
pages = {2130--2139},
year = {2007},
url = {https://doi.org/10.1002/jcc.20666},
doi = {10.1002/JCC.20666},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ButtingsrudAA07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CallZB07,
author = {Seth T. Call and
Dmitry Yu. Zubarev and
Alexander I. Boldyrev},
title = {Global minimum structure searches via particle swarm optimization},
journal = {J. Comput. Chem.},
volume = {28},
number = {7},
pages = {1177--1186},
year = {2007},
url = {https://doi.org/10.1002/jcc.20621},
doi = {10.1002/JCC.20621},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CallZB07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CaparC07,
author = {Mine Ilk Capar and
Emine Cebe},
title = {Odd-even effects in the homologous series of alkyl-cyanobiphenyl liquid
crystals: {A} molecular dynamic study},
journal = {J. Comput. Chem.},
volume = {28},
number = {13},
pages = {2140--2146},
year = {2007},
url = {https://doi.org/10.1002/jcc.20704},
doi = {10.1002/JCC.20704},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CaparC07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenLFA07,
author = {Kuo{-}Hsiang Chen and
Jenn{-}Huei Lii and
Yi Fan and
Norman L. Allinger},
title = {Molecular mechanics {(MM4)} study of amines},
journal = {J. Comput. Chem.},
volume = {28},
number = {15},
pages = {2391--2412},
year = {2007},
url = {https://doi.org/10.1002/jcc.20737},
doi = {10.1002/JCC.20737},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChenLFA07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenLHHH07,
author = {Hung{-}Ming Chen and
Bo{-}Fu Liu and
Hui{-}Ling Huang and
Shiow{-}Fen Hwang and
Shinn{-}Ying Ho},
title = {{SODOCK:} Swarm optimization for highly flexible protein-ligand docking},
journal = {J. Comput. Chem.},
volume = {28},
number = {2},
pages = {612--623},
year = {2007},
url = {https://doi.org/10.1002/jcc.20542},
doi = {10.1002/JCC.20542},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChenLHHH07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenZFH07,
author = {Run{-}Feng Chen and
Chao Zheng and
Qu{-}Li Fan and
Wei Huang},
title = {Structural, electronic, and optical properties of 9-heterofluorenes:
{A} quantum chemical study},
journal = {J. Comput. Chem.},
volume = {28},
number = {13},
pages = {2091--2101},
year = {2007},
url = {https://doi.org/10.1002/jcc.20591},
doi = {10.1002/JCC.20591},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChenZFH07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChengWWS07,
author = {Lin Cheng and
M. Y. Wang and
Zhijian Wu and
Zhong{-}Min Su},
title = {Electronic structures and chemical bonding in 4d transition metal
monohalides},
journal = {J. Comput. Chem.},
volume = {28},
number = {13},
pages = {2190--2202},
year = {2007},
url = {https://doi.org/10.1002/jcc.20734},
doi = {10.1002/JCC.20734},
timestamp = {Tue, 04 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChengWWS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChidthongHAWL07,
author = {Rungtiwa Chidthong and
Supa Hannongbua and
Ad{\'{e}}lia J. A. Aquino and
Peter Wolschann and
Hans Lischka},
title = {Excited state properties, fluorescence energies, and lifetime of a
poly(fluorene-pyridine) copolymer, based on {TD-DFT} investigation},
journal = {J. Comput. Chem.},
volume = {28},
number = {10},
pages = {1735--1742},
year = {2007},
url = {https://doi.org/10.1002/jcc.20685},
doi = {10.1002/JCC.20685},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChidthongHAWL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChoeNN07,
author = {Yoong{-}Kee Choe and
Shigeru Nagase and
Kichisuke Nishimoto},
title = {Theoretical study of the electronic spectra of oxidized and reduced
states of lumiflavin and its derivative},
journal = {J. Comput. Chem.},
volume = {28},
number = {4},
pages = {727--739},
year = {2007},
url = {https://doi.org/10.1002/jcc.20533},
doi = {10.1002/JCC.20533},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChoeNN07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChowdryRHVPH07,
author = {Arnab B. Chowdry and
Kimberly A. Reynolds and
Melinda S. Hanes and
Mark Voorhies and
Navin Pokala and
Tracy M. Handel},
title = {An object-oriented library for computational protein design},
journal = {J. Comput. Chem.},
volume = {28},
number = {14},
pages = {2378--2388},
year = {2007},
url = {https://doi.org/10.1002/jcc.20727},
doi = {10.1002/JCC.20727},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChowdryRHVPH07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Chuang07,
author = {Yao{-}Yuan Chuang},
title = {Calculating rate constants with updated Hessians using variational
transition state theory with multidimensional tunneling},
journal = {J. Comput. Chem.},
volume = {28},
number = {11},
pages = {1809--1816},
year = {2007},
url = {https://doi.org/10.1002/jcc.20705},
doi = {10.1002/JCC.20705},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Chuang07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ConteAG07,
author = {Riccardo Conte and
G. P. Arrighini and
C. Guidotti},
title = {Direct evaluation via forced oscillation method of the electronic
state density of sizable clusters},
journal = {J. Comput. Chem.},
volume = {28},
number = {2},
pages = {584--593},
year = {2007},
url = {https://doi.org/10.1002/jcc.20501},
doi = {10.1002/JCC.20501},
timestamp = {Thu, 24 Nov 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ConteAG07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CordomiEP07,
author = {Arnau Cordom{\'{\i}} and
Olle Edholm and
Juan Jes{\'{u}}s P{\'{e}}rez},
title = {Effect of different treatments of long-range interactions and sampling
conditions in molecular dynamic simulations of rhodopsin embedded
in a dipalmitoyl phosphatidylcholine bilayer},
journal = {J. Comput. Chem.},
volume = {28},
number = {6},
pages = {1017--1030},
year = {2007},
url = {https://doi.org/10.1002/jcc.20579},
doi = {10.1002/JCC.20579},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CordomiEP07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CrawfordSVFKLBJSKA07,
author = {T. Daniel Crawford and
C. David Sherrill and
Edward F. Valeev and
Justin T. Fermann and
Rollin A. King and
Matthew L. Leininger and
Shawn T. Brown and
Curtis L. Janssen and
Edward T. Seidl and
Joseph P. Kenny and
Wesley D. Allen},
title = {{PSI3:} An open-source \emph{Ab Initio} electronic structure package},
journal = {J. Comput. Chem.},
volume = {28},
number = {9},
pages = {1610--1616},
year = {2007},
url = {https://doi.org/10.1002/jcc.20573},
doi = {10.1002/JCC.20573},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CrawfordSVFKLBJSKA07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Cruz-MonteagudoDASBDPU07,
author = {Maykel Cruz{-}Monteagudo and
Humberto Gonz{\'{a}}lez D{\'{\i}}az and
Guillerm{\'{\i}}n Ag{\"{u}}ero{-}Chap{\'{\i}}n and
Lourdes Santana and
Fernanda Borges and
Elena Rosa Dom{\'{\i}}nguez and
Gianni Podda and
Eugenio Uriarte},
title = {Computational chemistry development of a unified free energy Markov
model for the distribution of 1300 chemicals to 38 different environmental
or biological systems},
journal = {J. Comput. Chem.},
volume = {28},
number = {11},
pages = {1909--1923},
year = {2007},
url = {https://doi.org/10.1002/jcc.20730},
doi = {10.1002/JCC.20730},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Cruz-MonteagudoDASBDPU07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CurcoA07,
author = {David Curc{\'{o}} and
Carlos Alem{\'{a}}n},
title = {Computational tool to model the packing of polycyclic chains: Structural
analysis of amorphous polythiophene},
journal = {J. Comput. Chem.},
volume = {28},
number = {10},
pages = {1743--1749},
year = {2007},
url = {https://doi.org/10.1002/jcc.20687},
doi = {10.1002/JCC.20687},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CurcoA07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CurcoA07a,
author = {David Curc{\'{o}} and
Carlos Alem{\'{a}}n},
title = {Coarse-graining: {A} procedure to generate equilibrated and relaxed
models of amorphous polymers},
journal = {J. Comput. Chem.},
volume = {28},
number = {12},
pages = {1929--1935},
year = {2007},
url = {https://doi.org/10.1002/jcc.20723},
doi = {10.1002/JCC.20723},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CurcoA07a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DaeyaertJKV07,
author = {Frits Daeyaert and
Marc R. de Jonge and
Lucien M. H. Koymans and
H. Maarten Vinkers},
title = {An ant algorithm for the conformational analysis of flexible molecules},
journal = {J. Comput. Chem.},
volume = {28},
number = {5},
pages = {890--898},
year = {2007},
url = {https://doi.org/10.1002/jcc.20595},
doi = {10.1002/JCC.20595},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DaeyaertJKV07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DaiLWV07,
author = {Qi Dai and
Xiao{-}Qing Liu and
Tian{-}Ming Wang and
Damir Vukicevic},
title = {Linear regression model of {DNA} sequences and its application},
journal = {J. Comput. Chem.},
volume = {28},
number = {8},
pages = {1434--1445},
year = {2007},
url = {https://doi.org/10.1002/jcc.20556},
doi = {10.1002/JCC.20556},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DaiLWV07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DammeB07,
author = {Sofie Van Damme and
Patrick Bultinck},
title = {A new computer program for QSAR-analysis: {ARTE-QSAR}},
journal = {J. Comput. Chem.},
volume = {28},
number = {11},
pages = {1924--1928},
year = {2007},
url = {https://doi.org/10.1002/jcc.20664},
doi = {10.1002/JCC.20664},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DammeB07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DanecekB07,
author = {Petr Danecek and
Petr Bour},
title = {Comparison of the numerical stability of methods for anharmonic calculations
of vibrational molecular energies},
journal = {J. Comput. Chem.},
volume = {28},
number = {10},
pages = {1617--1624},
year = {2007},
url = {https://doi.org/10.1002/jcc.20654},
doi = {10.1002/JCC.20654},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DanecekB07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DiazAVRDSUP07,
author = {Humberto Gonz{\'{a}}lez D{\'{\i}}az and
Guillerm{\'{\i}}n Ag{\"{u}}ero{-}Chap{\'{\i}}n and
Javier Varona and
Reinaldo Molina Ruiz and
Giovanna Delogu and
Lourdes Santana and
Eugenio Uriarte and
Gianni Podda},
title = {2D-RNA-coupling numbers: {A} new computational chemistry approach
to link secondary structure topology with biological function},
journal = {J. Comput. Chem.},
volume = {28},
number = {6},
pages = {1049--1056},
year = {2007},
url = {https://doi.org/10.1002/jcc.20576},
doi = {10.1002/JCC.20576},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DiazAVRDSUP07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DiazPPU07,
author = {Humberto Gonz{\'{a}}lez D{\'{\i}}az and
Yunierkis P{\'{e}}rez{-}Castillo and
Gianni Podda and
Eugenio Uriarte},
title = {Computational chemistry comparison of stable/nonstable protein mutants
classification models based on 3D and topological indices},
journal = {J. Comput. Chem.},
volume = {28},
number = {12},
pages = {1990--1995},
year = {2007},
url = {https://doi.org/10.1002/jcc.20700},
doi = {10.1002/JCC.20700},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DiazPPU07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DiazSRGS07,
author = {Humberto Gonz{\'{a}}lez D{\'{\i}}az and
Liane Sa{\'{\i}}z{-}urra and
Reinaldo Molina Ruiz and
Yenny Gonz{\'{a}}lez{-}D{\'{\i}}az and
Angeles S{\'{a}}nchez{-}Gonz{\'{a}}lez},
title = {Computational chemistry approach to protein kinase recognition using
3D stochastic van der Waals spectral moments},
journal = {J. Comput. Chem.},
volume = {28},
number = {6},
pages = {1042--1048},
year = {2007},
url = {https://doi.org/10.1002/jcc.20649},
doi = {10.1002/JCC.20649},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DiazSRGS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DuHWWC07,
author = {Qishi Du and
Ri{-}Bo Huang and
Yu{-}Tuo Wei and
Cheng{-}Hua Wang and
Kuo{-}Chen Chou},
title = {Peptide reagent design based on physical and chemical properties of
amino acid residues},
journal = {J. Comput. Chem.},
volume = {28},
number = {12},
pages = {2043--2050},
year = {2007},
url = {https://doi.org/10.1002/jcc.20732},
doi = {10.1002/JCC.20732},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DuHWWC07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DucaBGV07,
author = {Dario Duca and
Giampaolo Barone and
Sergio Giuffrida and
Zs. Varga},
title = {{IDEA:} Interface dynamics and energetics algorithm},
journal = {J. Comput. Chem.},
volume = {28},
number = {15},
pages = {2483--2499},
year = {2007},
url = {https://doi.org/10.1002/jcc.20722},
doi = {10.1002/JCC.20722},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DucaBGV07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EkanayakeL07,
author = {Kaushalya S. Ekanayake and
Pierre R. Lebreton},
title = {Model transition states for methane diazonium ion methylation of guanine
runs in oligomeric {DNA}},
journal = {J. Comput. Chem.},
volume = {28},
number = {14},
pages = {2352--2365},
year = {2007},
url = {https://doi.org/10.1002/jcc.20754},
doi = {10.1002/JCC.20754},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EkanayakeL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ElkingDW07,
author = {Dennis M. Elking and
Tom Darden and
Robert J. Woods},
title = {Gaussian induced dipole polarization model},
journal = {J. Comput. Chem.},
volume = {28},
number = {7},
pages = {1261--1274},
year = {2007},
url = {https://doi.org/10.1002/jcc.20574},
doi = {10.1002/JCC.20574},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ElkingDW07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Ellzey07,
author = {M. Lawrence Ellzey Jr.},
title = {Finite group theory for large systems. 3. Symmetry-generation of reduced
matrix elements for icosahedral \emph{C}\({}_{\mbox{20}}\) and \emph{C}\({}_{\mbox{60}}\)
molecules},
journal = {J. Comput. Chem.},
volume = {28},
number = {4},
pages = {811--817},
year = {2007},
url = {https://doi.org/10.1002/jcc.20593},
doi = {10.1002/JCC.20593},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Ellzey07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EomBAN07,
author = {Kilho Eom and
Seung{-}Chul Baek and
Jung{-}Hee Ahn and
Sungsoo Na},
title = {Coarse-graining of protein structures for the normal mode studies},
journal = {J. Comput. Chem.},
volume = {28},
number = {8},
pages = {1400--1410},
year = {2007},
url = {https://doi.org/10.1002/jcc.20672},
doi = {10.1002/JCC.20672},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EomBAN07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EslamiM07,
author = {Hossein Eslami and
Florian M{\"{u}}ller{-}Plathe},
title = {Molecular dynamics simulation in the grand canonical ensemble},
journal = {J. Comput. Chem.},
volume = {28},
number = {10},
pages = {1763--1773},
year = {2007},
url = {https://doi.org/10.1002/jcc.20689},
doi = {10.1002/JCC.20689},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EslamiM07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Estrada07,
author = {Ernesto Estrada},
title = {Point scattering: {A} new geometric invariant with applications from
(Nano)clusters to biomolecules},
journal = {J. Comput. Chem.},
volume = {28},
number = {4},
pages = {767--777},
year = {2007},
url = {https://doi.org/10.1002/jcc.20541},
doi = {10.1002/JCC.20541},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Estrada07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FanZL07,
author = {W. J. Fan and
R. Q. Zhang and
Shubin Liu},
title = {Computation of large systems with an economic basis set: Structures
and reactivity indices of nucleic acid base pairs from density functional
theory},
journal = {J. Comput. Chem.},
volume = {28},
number = {5},
pages = {967--974},
year = {2007},
url = {https://doi.org/10.1002/jcc.20670},
doi = {10.1002/JCC.20670},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FanZL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Faraldo-GomezR07,
author = {Jos{\'{e}} D. Faraldo{-}G{\'{o}}mez and
Beno{\^{\i}}t Roux},
title = {Characterization of conformational equilibria through Hamiltonian
and temperature replica-exchange simulations: Assessing entropic and
environmental effects},
journal = {J. Comput. Chem.},
volume = {28},
number = {10},
pages = {1634--1647},
year = {2007},
url = {https://doi.org/10.1002/jcc.20652},
doi = {10.1002/JCC.20652},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Faraldo-GomezR07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FatmiHRR07,
author = {M. Qaiser Fatmi and
Thomas S. Hofer and
Bernhard R. Randolf and
Bernd M. Rode},
title = {Quantum mechanical charge field molecular dynamics simulation of the
TiO\({}^{\mbox{2+}}\) ion in aqueous solution},
journal = {J. Comput. Chem.},
volume = {28},
number = {10},
pages = {1704--1710},
year = {2007},
url = {https://doi.org/10.1002/jcc.20659},
doi = {10.1002/JCC.20659},
timestamp = {Sun, 25 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FatmiHRR07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FedorovIIKPN07,
author = {Dmitri G. Fedorov and
Kazuya Ishimura and
Toyokazu Ishida and
Kazuo Kitaura and
Peter Pulay and
Shigeru Nagase},
title = {Accuracy of the three-body fragment molecular orbital method applied
to M{\o}ller-Plesset perturbation theory},
journal = {J. Comput. Chem.},
volume = {28},
number = {9},
pages = {1476--1484},
year = {2007},
url = {https://doi.org/10.1002/jcc.20645},
doi = {10.1002/JCC.20645},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/FedorovIIKPN07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FedorovK07,
author = {Dmitri G. Fedorov and
Kazuo Kitaura},
title = {Pair interaction energy decomposition analysis},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {222--237},
year = {2007},
url = {https://doi.org/10.1002/jcc.20496},
doi = {10.1002/JCC.20496},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FedorovK07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FerranteM07,
author = {Francesco Ferrante and
Gianfranco La Manna},
title = {Theoretical study of the interaction between sodium ion and a cyclopeptidic
tubular structure},
journal = {J. Comput. Chem.},
volume = {28},
number = {13},
pages = {2085--2090},
year = {2007},
url = {https://doi.org/10.1002/jcc.20677},
doi = {10.1002/JCC.20677},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FerranteM07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FerroLOV07,
author = {V. R. Ferro and
Rafael L{\'{o}}pez and
Salama Omar and
J. M. Garc{\'{\i}}a de la Vega},
title = {On the molecular electron structure of three phosphinine-containing
macrocycles},
journal = {J. Comput. Chem.},
volume = {28},
number = {5},
pages = {958--966},
year = {2007},
url = {https://doi.org/10.1002/jcc.20679},
doi = {10.1002/JCC.20679},
timestamp = {Mon, 20 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FerroLOV07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FischerWHMS07,
author = {Alexander Fischer and
Sonja Waldhausen and
Illia Horenko and
Eike Meerbach and
Christof Sch{\"{u}}tte},
title = {Identification of biomolecular conformations from incomplete torsion
angle observations by hidden markov models},
journal = {J. Comput. Chem.},
volume = {28},
number = {15},
pages = {2453--2464},
year = {2007},
url = {https://doi.org/10.1002/jcc.20692},
doi = {10.1002/JCC.20692},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FischerWHMS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FordJP07,
author = {Alan R. Ford and
Tomasz Janowski and
Peter Pulay},
title = {Array files for computational chemistry: {MP2} energies},
journal = {J. Comput. Chem.},
volume = {28},
number = {7},
pages = {1215--1220},
year = {2007},
url = {https://doi.org/10.1002/jcc.20630},
doi = {10.1002/JCC.20630},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FordJP07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FrenkingK07,
author = {Gernot Frenking and
Andreas Krapp},
title = {Unicorns in the world of chemical bonding models},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {15--24},
year = {2007},
url = {https://doi.org/10.1002/jcc.20543},
doi = {10.1002/JCC.20543},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FrenkingK07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FrenkingLKFS07,
author = {Gernot Frenking and
Christoph Loschen and
Andreas Krapp and
Stefan Fau and
Steven H. Strauss},
title = {Electronic structure of {CO} - An exercise in modern chemical bonding
theory},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {117--126},
year = {2007},
url = {https://doi.org/10.1002/jcc.20477},
doi = {10.1002/JCC.20477},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FrenkingLKFS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FrenkingS07,
author = {Gernot Frenking and
Sason Shaik},
title = {Foreword},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {1--3},
year = {2007},
url = {https://doi.org/10.1002/jcc.20544},
doi = {10.1002/JCC.20544},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FrenkingS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FukuzawaKMKNT07,
author = {Kaori Fukuzawa and
Yuto Komeiji and
Yuji Mochizuki and
Akifumi Kato and
Tatsuya Nakano and
Shigenori Tanaka},
title = {Intra- and intermolecular interactions between cyclic-AMP receptor
protein and {DNA:} Ab \emph{initio} fragment molecular orbital study},
journal = {J. Comput. Chem.},
volume = {28},
number = {13},
pages = {2237--2239},
year = {2007},
url = {https://doi.org/10.1002/jcc.20803},
doi = {10.1002/JCC.20803},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FukuzawaKMKNT07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GaoZ07,
author = {Xingfa Gao and
Yuliang Zhao},
title = {The way of stabilizing non-IPR fullerenes and structural elucidation
of C\({}_{\mbox{54}}\)Cl\({}_{\mbox{8}}\)},
journal = {J. Comput. Chem.},
volume = {28},
number = {4},
pages = {795--801},
year = {2007},
url = {https://doi.org/10.1002/jcc.20602},
doi = {10.1002/JCC.20602},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GaoZ07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Garcia-YoldiMN07,
author = {I{\~{n}}igo Garc{\'{\i}}a{-}Yoldi and
Fernando Mota and
Juan J. Novoa},
title = {The origin of the two-electron/four-centers {C-C} bond in pi-TCNE\({}_{\mbox{2}}\)\({}^{\mbox{2}}\)\({}^{\mbox{-}}\)
dimers: Electrostatic or dispersion?},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {326--334},
year = {2007},
url = {https://doi.org/10.1002/jcc.20525},
doi = {10.1002/JCC.20525},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Garcia-YoldiMN07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GhulghazaryanHH07,
author = {Ruben Ghulghazaryan and
Shura Hayryan and
Chin{-}Kun Hu},
title = {Efficient combination of Wang-Landau and transition matrix Monte Carlo
methods for protein simulations},
journal = {J. Comput. Chem.},
volume = {28},
number = {3},
pages = {715--726},
year = {2007},
url = {https://doi.org/10.1002/jcc.20597},
doi = {10.1002/JCC.20597},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GhulghazaryanHH07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GillespieR07,
author = {Ronald J. Gillespie and
Edward A. Robinson},
title = {Gilbert N. Lewis and the chemical bond: The electron pair and the
octet rule from 1916 to the present day},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {87--97},
year = {2007},
url = {https://doi.org/10.1002/jcc.20545},
doi = {10.1002/JCC.20545},
timestamp = {Thu, 25 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GillespieR07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Gonnet07,
author = {Pedro Gonnet},
title = {A simple algorithm to accelerate the computation of non-bonded interactions
in cell-based molecular dynamics simulations},
journal = {J. Comput. Chem.},
volume = {28},
number = {2},
pages = {570--573},
year = {2007},
url = {https://doi.org/10.1002/jcc.20563},
doi = {10.1002/JCC.20563},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Gonnet07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GonzalezGB07,
author = {Javier Gonz{\'{a}}lez and
Xavier Gim{\'{e}}nez and
Josep Maria Bofill},
title = {Algorithm to evaluate rate constants for polyatomic chemical reactions.
I. Theory and computational details},
journal = {J. Comput. Chem.},
volume = {28},
number = {13},
pages = {2102--2110},
year = {2007},
url = {https://doi.org/10.1002/jcc.20728},
doi = {10.1002/JCC.20728},
timestamp = {Mon, 29 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/GonzalezGB07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GonzalezGB07a,
author = {Javier Gonz{\'{a}}lez and
Xavier Gim{\'{e}}nez and
Josep Maria Bofill},
title = {Algorithm to evaluate rate constants for polyatomic chemical reactions.
{II.} Applications},
journal = {J. Comput. Chem.},
volume = {28},
number = {13},
pages = {2111--2121},
year = {2007},
url = {https://doi.org/10.1002/jcc.20729},
doi = {10.1002/JCC.20729},
timestamp = {Mon, 29 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/GonzalezGB07a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GoodmanS07,
author = {Lionel Goodman and
Ronald R. Sauers},
title = {Diffuse functions in natural bond orbital analysis},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {269--275},
year = {2007},
url = {https://doi.org/10.1002/jcc.20519},
doi = {10.1002/JCC.20519},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GoodmanS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GouldBB07,
author = {Ian R. Gould and
Hoda Abdel{-}Aal Bettley and
Richard A. Bryce},
title = {Correlated \emph{ab initio} quantum chemical calculations of di- and
trisaccharide conformations},
journal = {J. Comput. Chem.},
volume = {28},
number = {12},
pages = {1965--1973},
year = {2007},
url = {https://doi.org/10.1002/jcc.20738},
doi = {10.1002/JCC.20738},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GouldBB07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Grafton07,
author = {Anthony K. Grafton},
title = {\emph{Vibalizer}: {A} free, web-based tool for rapid, quantitative
comparison and analysis of calculated vibrational modes},
journal = {J. Comput. Chem.},
volume = {28},
number = {7},
pages = {1290--1305},
year = {2007},
url = {https://doi.org/10.1002/jcc.20642},
doi = {10.1002/JCC.20642},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Grafton07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GrontKK07,
author = {Dominik Gront and
Sebastian Kmiecik and
Andrzej Kolinski},
title = {Backbone building from quadrilaterals: {A} fast and accurate algorithm
for protein backbone reconstruction from alpha carbon coordinates},
journal = {J. Comput. Chem.},
volume = {28},
number = {9},
pages = {1593--1597},
year = {2007},
url = {https://doi.org/10.1002/jcc.20624},
doi = {10.1002/JCC.20624},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GrontKK07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GuWL07,
author = {Jiande Gu and
Jing Wang and
Jerzy Leszczynski},
title = {Iso-guanine quintet complexes coordinated by mono valent cations (Na\({}^{\mbox{+}}\),
K\({}^{\mbox{+}}\), Rb\({}^{\mbox{+}}\), and Cs\({}^{\mbox{+}}\))},
journal = {J. Comput. Chem.},
volume = {28},
number = {11},
pages = {1790--1795},
year = {2007},
url = {https://doi.org/10.1002/jcc.20623},
doi = {10.1002/JCC.20623},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GuWL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Hamacher07,
author = {Kay Hamacher},
title = {Information theoretical measures to analyze trajectories in rational
molecular design},
journal = {J. Comput. Chem.},
volume = {28},
number = {16},
pages = {2576--2580},
year = {2007},
url = {https://doi.org/10.1002/jcc.20759},
doi = {10.1002/JCC.20759},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Hamacher07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HasegawaFSMN07,
author = {Jun{-}Ya Hasegawa and
Kazuhiro Fujimoto and
Ben Swerts and
Tomoo Miyahara and
Hiroshi Nakatsuji},
title = {Excited states of {GFP} chromophore and active site studied by the
{SAC-CI} method: Effect of protein-environment and mutations},
journal = {J. Comput. Chem.},
volume = {28},
number = {15},
pages = {2443--2452},
year = {2007},
url = {https://doi.org/10.1002/jcc.20667},
doi = {10.1002/JCC.20667},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HasegawaFSMN07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HeineIM07,
author = {Thomas Heine and
Rafael Islas and
Gabriel Merino},
title = {sigma and pi contributions to the induced magnetic field: Indicators
for the mobility of electrons in molecules},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {302--309},
year = {2007},
url = {https://doi.org/10.1002/jcc.20548},
doi = {10.1002/JCC.20548},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HeineIM07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HennLS07,
author = {Julian Henn and
Dirk Leusser and
Dietmar Stalke},
title = {Chemical interpretation of molecular electron density distributions},
journal = {J. Comput. Chem.},
volume = {28},
number = {14},
pages = {2317--2324},
year = {2007},
url = {https://doi.org/10.1002/jcc.20747},
doi = {10.1002/JCC.20747},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HennLS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HeringerNWF07,
author = {D. Heringer and
T. A. Niehaus and
Marius Wanko and
Thomas Frauenheim},
title = {Analytical excited state forces for the time-dependent density-functional
tight-binding method},
journal = {J. Comput. Chem.},
volume = {28},
number = {16},
pages = {2589--2601},
year = {2007},
url = {https://doi.org/10.1002/jcc.20697},
doi = {10.1002/JCC.20697},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HeringerNWF07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Hermida-RamonG07,
author = {Jose Manuel Hermida{-}Ram{\'{o}}n and
Ana M. Gra{\~{n}}a},
title = {Blue-shifting hydrogen bond in the benzene-benzene and benzene-naphthalene
complexes},
journal = {J. Comput. Chem.},
volume = {28},
number = {2},
pages = {540--546},
year = {2007},
url = {https://doi.org/10.1002/jcc.20568},
doi = {10.1002/JCC.20568},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Hermida-RamonG07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HibertyS07,
author = {Philippe C. Hiberty and
Sason Shaik},
title = {A survey of recent developments in ab initio valence bond theory},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {137--151},
year = {2007},
url = {https://doi.org/10.1002/jcc.20478},
doi = {10.1002/JCC.20478},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HibertyS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HnizdoDFDLS07,
author = {Vladimir Hnizdo and
Eva Darian and
Adam Fedorowicz and
Eugene Demchuk and
Shengqiao Li and
Harshinder Singh},
title = {Nearest-neighbor nonparametric method for estimating the configurational
entropy of complex molecules},
journal = {J. Comput. Chem.},
volume = {28},
number = {3},
pages = {655--668},
year = {2007},
url = {https://doi.org/10.1002/jcc.20589},
doi = {10.1002/JCC.20589},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HnizdoDFDLS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HouK07,
author = {Jin Qiang Hou and
Hong Seok Kang},
title = {A {DFT} study on the dimerization of C\({}_{\mbox{62}}\), H\({}_{\mbox{2}}\)-C\({}_{\mbox{62}}\),
and F\({}_{\mbox{2}}\)-C\({}_{\mbox{62}}\)},
journal = {J. Comput. Chem.},
volume = {28},
number = {8},
pages = {1417--1426},
year = {2007},
url = {https://doi.org/10.1002/jcc.20658},
doi = {10.1002/JCC.20658},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HouK07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HuS07,
author = {Zengjian Hu and
William M. Southerland},
title = {Windock: Structure-based drug discovery on windows-based PCs},
journal = {J. Comput. Chem.},
volume = {28},
number = {14},
pages = {2347--2351},
year = {2007},
url = {https://doi.org/10.1002/jcc.20756},
doi = {10.1002/JCC.20756},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HuS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HueyMOG07,
author = {Ruth Huey and
Garrett M. Morris and
Arthur J. Olson and
David S. Goodsell},
title = {A semiempirical free energy force field with charge-based desolvation},
journal = {J. Comput. Chem.},
volume = {28},
number = {6},
pages = {1145--1152},
year = {2007},
url = {https://doi.org/10.1002/jcc.20634},
doi = {10.1002/JCC.20634},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HueyMOG07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ImamuraON07,
author = {Yutaka Imamura and
Takao Otsuka and
Hiromi Nakai},
title = {Description of core excitations by time-dependent density functional
theory with local density approximation, generalized gradient approximation,
meta-generalized gradient approximation, and hybrid functionals},
journal = {J. Comput. Chem.},
volume = {28},
number = {12},
pages = {2067--2074},
year = {2007},
url = {https://doi.org/10.1002/jcc.20724},
doi = {10.1002/JCC.20724},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ImamuraON07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/InabaS07,
author = {Toru Inaba and
Fumitoshi Sato},
title = {Development of parallel density functional program using distributed
matrix to calculate all-electron canonical wavefunction of large molecules},
journal = {J. Comput. Chem.},
volume = {28},
number = {5},
pages = {984--995},
year = {2007},
url = {https://doi.org/10.1002/jcc.20549},
doi = {10.1002/JCC.20549},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/InabaS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IsayevGL07,
author = {Olexandr Isayev and
Leonid Gorb and
Jerzy Leszczynski},
title = {Theoretical calculations: Can Gibbs free energy for intermolecular
complexes be predicted efficiently and accurately?},
journal = {J. Comput. Chem.},
volume = {28},
number = {9},
pages = {1598--1609},
year = {2007},
url = {https://doi.org/10.1002/jcc.20696},
doi = {10.1002/JCC.20696},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IsayevGL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IshimuraPN07,
author = {Kazuya Ishimura and
Peter Pulay and
Shigeru Nagase},
title = {New parallel algorithm for {MP2} energy gradient calculations},
journal = {J. Comput. Chem.},
volume = {28},
number = {12},
pages = {2034--2042},
year = {2007},
url = {https://doi.org/10.1002/jcc.20731},
doi = {10.1002/JCC.20731},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/IshimuraPN07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JRSRSH07,
author = {Robert A. Distasio Jr. and
Ryan P. Steele and
Young Min Rhee and
Yihan Shao and
Martin Head{-}Gordon},
title = {An improved algorithm for analytical gradient evaluation in resolution-of-the-identity
second-order M{\o}ller-Plesset perturbation theory: Application to
alanine tetrapeptide conformational analysis},
journal = {J. Comput. Chem.},
volume = {28},
number = {5},
pages = {839--856},
year = {2007},
url = {https://doi.org/10.1002/jcc.20604},
doi = {10.1002/JCC.20604},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JRSRSH07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JagielskaS07,
author = {Anna Jagielska and
Harold A. Scheraga},
title = {Influence of temperature, friction, and random forces on folding of
the B-domain of staphylococcal protein {A:} All-atom molecular dynamics
in implicit solvent},
journal = {J. Comput. Chem.},
volume = {28},
number = {6},
pages = {1068--1082},
year = {2007},
url = {https://doi.org/10.1002/jcc.20631},
doi = {10.1002/JCC.20631},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JagielskaS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JagielskaS07a,
author = {Anna Jagielska and
Jeffrey Skolnick},
title = {Origin of intrinsic 3\({}_{\mbox{10}}\)-helix versus strand stability
in homopolypeptides and its implications for the accuracy of the Amber
force field},
journal = {J. Comput. Chem.},
volume = {28},
number = {10},
pages = {1648--1657},
year = {2007},
url = {https://doi.org/10.1002/jcc.20616},
doi = {10.1002/JCC.20616},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JagielskaS07a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JenaM07,
author = {N. R. Jena and
P. C. Mishra},
title = {Formation of 8-nitroguanine and 8-oxoguanine due to reactions of peroxynitrite
with guanine},
journal = {J. Comput. Chem.},
volume = {28},
number = {8},
pages = {1321--1335},
year = {2007},
url = {https://doi.org/10.1002/jcc.20607},
doi = {10.1002/JCC.20607},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JenaM07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JiZLL07,
author = {Yue{-}meng Ji and
Xiao{-}lei Zhao and
Ze{-}Sheng Li and
Jing{-}Yao Liu},
title = {Kinetic mechanism of the hydrogen abstraction reactions of the chlorine
atoms with CH\({}_{\mbox{3}}\)CF\({}_{\mbox{2}}\)Cl and CH\({}_{\mbox{3}}\)CFCl\({}_{\mbox{2}}\):
{A} dual level direct dynamics study},
journal = {J. Comput. Chem.},
volume = {28},
number = {5},
pages = {975--983},
year = {2007},
url = {https://doi.org/10.1002/jcc.20665},
doi = {10.1002/JCC.20665},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JiZLL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JojartM07,
author = {Bal{\'{a}}zs J{\'{o}}j{\'{a}}rt and
Tam{\'{a}}s A. Martinek},
title = {Performance of the general amber force field in modeling aqueous {POPC}
membrane bilayers},
journal = {J. Comput. Chem.},
volume = {28},
number = {12},
pages = {2051--2058},
year = {2007},
url = {https://doi.org/10.1002/jcc.20748},
doi = {10.1002/JCC.20748},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JojartM07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JungSH07,
author = {Yousung Jung and
Yihan Shao and
Martin Head{-}Gordon},
title = {Fast evaluation of scaled opposite spin second-order M{\o}ller-Plesset
correlation energies using auxiliary basis expansions and exploiting
sparsity},
journal = {J. Comput. Chem.},
volume = {28},
number = {12},
pages = {1953--1964},
year = {2007},
url = {https://doi.org/10.1002/jcc.20590},
doi = {10.1002/JCC.20590},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JungSH07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JureckaCHS07,
author = {Petr Jurecka and
Jir{\'{\i}} Cern{\'{y}} and
Pavel Hobza and
Dennis R. Salahub},
title = {Density functional theory augmented with an empirical dispersion term.
Interaction energies and geometries of 80 noncovalent complexes compared
with \emph{ab initio} quantum mechanics calculations},
journal = {J. Comput. Chem.},
volume = {28},
number = {2},
pages = {555--569},
year = {2007},
url = {https://doi.org/10.1002/jcc.20570},
doi = {10.1002/JCC.20570},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JureckaCHS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KadossovGL07,
author = {Evgueni B. Kadossov and
Karen J. Gaskell and
Marjorie A. Langell},
title = {Effect of surrounding point charges on the density functional calculations
of Ni\emph{\({}_{\mbox{x}}\)}O\emph{\({}_{\mbox{x}}\)} clusters (\emph{x}
= 4-12)},
journal = {J. Comput. Chem.},
volume = {28},
number = {7},
pages = {1240--1251},
year = {2007},
url = {https://doi.org/10.1002/jcc.20669},
doi = {10.1002/JCC.20669},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KadossovGL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KahnGN07,
author = {Kalju Kahn and
Alex A. Granovsky and
Jozef Noga},
title = {Convergence of third order correlation energy in atoms and molecules},
journal = {J. Comput. Chem.},
volume = {28},
number = {2},
pages = {547--554},
year = {2007},
url = {https://doi.org/10.1002/jcc.20562},
doi = {10.1002/JCC.20562},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KahnGN07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KanYFW07,
author = {Wei Kan and
Haitao Yu and
Hong{-}Gang Fu and
Yi{-}Qun Wu},
title = {Theoretical investigation on the protonation reactions and products
of the stable [N, C, C, {S]} isomers},
journal = {J. Comput. Chem.},
volume = {28},
number = {15},
pages = {2472--2482},
year = {2007},
url = {https://doi.org/10.1002/jcc.20719},
doi = {10.1002/JCC.20719},
timestamp = {Wed, 24 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KanYFW07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Kang07,
author = {Hong Seok Kang},
title = {A theoretical study of fullerene-ferrocene hybrids},
journal = {J. Comput. Chem.},
volume = {28},
number = {2},
pages = {594--600},
year = {2007},
url = {https://doi.org/10.1002/jcc.20539},
doi = {10.1002/JCC.20539},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Kang07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KarWHH07,
author = {Parimal Kar and
Yanjie Wei and
Ulrich H. E. Hansmann and
Siegfried H{\"{o}}finger},
title = {Systematic study of the boundary composition in Poisson Boltzmann
calculations},
journal = {J. Comput. Chem.},
volume = {28},
number = {16},
pages = {2538--2544},
year = {2007},
url = {https://doi.org/10.1002/jcc.20698},
doi = {10.1002/JCC.20698},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KarWHH07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KasalovaASCC07,
author = {Veronika Kasalov{\'{a}} and
Wesley D. Allen and
Henry F. Schaefer III and
Eszter Czinki and
Attila G. Cs{\'{a}}sz{\'{a}}r},
title = {Molecular structures of the two most stable conformers of free glycine},
journal = {J. Comput. Chem.},
volume = {28},
number = {8},
pages = {1373--1383},
year = {2007},
url = {https://doi.org/10.1002/jcc.20680},
doi = {10.1002/JCC.20680},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KasalovaASCC07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Kaupp07,
author = {Martin Kaupp},
title = {The role of radial nodes of atomic orbitals for chemical bonding and
the periodic table},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {320--325},
year = {2007},
url = {https://doi.org/10.1002/jcc.20522},
doi = {10.1002/JCC.20522},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Kaupp07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KegerreisM07,
author = {Jeb Kegerreis and
Nancy Makri},
title = {Optimized Monte Carlo sampling in forward-backward semiclassical dynamics},
journal = {J. Comput. Chem.},
volume = {28},
number = {4},
pages = {818--824},
year = {2007},
url = {https://doi.org/10.1002/jcc.20608},
doi = {10.1002/JCC.20608},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KegerreisM07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KentMAGF07,
author = {David R. Kent IV and
Richard P. Muller and
Amos G. Anderson and
William A. Goddard III and
Michael T. Feldmann},
title = {Efficient algorithm for "on-the-fly" error analysis of local or distributed
serially correlated data},
journal = {J. Comput. Chem.},
volume = {28},
number = {14},
pages = {2309--2316},
year = {2007},
url = {https://doi.org/10.1002/jcc.20746},
doi = {10.1002/JCC.20746},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KentMAGF07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KhoroshunMM07,
author = {Dmitry V. Khoroshun and
Djamaladdin G. Musaev and
Keiji Morokuma},
title = {Electronic reorganization: Origin of sigma trans promotion effect},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {423--441},
year = {2007},
url = {https://doi.org/10.1002/jcc.20551},
doi = {10.1002/JCC.20551},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KhoroshunMM07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KimJPHP07,
author = {Kyoung Hoon Kim and
Jaehoon Jung and
Bo Keun Park and
Young{-}Kyu Han and
Joon T. Park},
title = {Cyclic voltammetry modeling, geometries, and electronic properties
for metallofullerene complexes with {\(\mathrm{\mu}\)}\({}_{\mbox{3}}\)-\emph{eta}\({}^{\mbox{2}}\):
\emph{eta}\({}^{\mbox{2}}\): \emph{eta}\({}^{\mbox{2}}\)-C\({}_{\mbox{60}}\)
bonding mode},
journal = {J. Comput. Chem.},
volume = {28},
number = {6},
pages = {1100--1106},
year = {2007},
url = {https://doi.org/10.1002/jcc.20639},
doi = {10.1002/JCC.20639},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KimJPHP07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KimKHLLK07,
author = {Chang Kon Kim and
Dong J. Kim and
Y. Hsieh and
Hai Whang Lee and
Bon{-}Su Lee and
Chan Kyung Kim},
title = {Effects of entropy on the gas-phase pyrolysis of ethyl \emph{N}, \emph{N}-dimethylcarbamate},
journal = {J. Comput. Chem.},
volume = {28},
number = {3},
pages = {625--631},
year = {2007},
url = {https://doi.org/10.1002/jcc.20600},
doi = {10.1002/JCC.20600},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KimKHLLK07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KloppmannUB07,
author = {Edda Kloppmann and
G. Matthias Ullmann and
Torsten Becker},
title = {An extended dead-end elimination algorithm to determine gap-free lists
of low energy states},
journal = {J. Comput. Chem.},
volume = {28},
number = {14},
pages = {2325--2335},
year = {2007},
url = {https://doi.org/10.1002/jcc.20749},
doi = {10.1002/JCC.20749},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KloppmannUB07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KomeijiIFK07,
author = {Yuto Komeiji and
Toyokazu Ishida and
Dmitri G. Fedorov and
Kazuo Kitaura},
title = {Change in a protein's electronic structure induced by an explicit
solvent: An \emph{ab initio} fragment molecular orbital study of ubiquitin},
journal = {J. Comput. Chem.},
volume = {28},
number = {10},
pages = {1750--1762},
year = {2007},
url = {https://doi.org/10.1002/jcc.20686},
doi = {10.1002/JCC.20686},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KomeijiIFK07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Kutzelnigg07,
author = {Werner Kutzelnigg},
title = {What {I} like about H{\"{u}}ckel theory},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {25--34},
year = {2007},
url = {https://doi.org/10.1002/jcc.20470},
doi = {10.1002/JCC.20470},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Kutzelnigg07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KutznerSFLSGG07,
author = {Carsten Kutzner and
David van der Spoel and
Martin Fechner and
Erik Lindahl and
Udo W. Schmitt and
Bert L. de Groot and
Helmut Grubm{\"{u}}ller},
title = {Speeding up parallel {GROMACS} on high-latency networks},
journal = {J. Comput. Chem.},
volume = {28},
number = {12},
pages = {2075--2084},
year = {2007},
url = {https://doi.org/10.1002/jcc.20703},
doi = {10.1002/JCC.20703},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KutznerSFLSGG07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LaiC07,
author = {Chin{-}Hung Lai and
Pi{-}Tai Chou},
title = {Can an {OH} radical form a strong hydrogen bond? {A} theoretical comparison
with H\({}_{\mbox{2}}\)O},
journal = {J. Comput. Chem.},
volume = {28},
number = {8},
pages = {1357--1363},
year = {2007},
url = {https://doi.org/10.1002/jcc.20638},
doi = {10.1002/JCC.20638},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LaiC07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Laikov07,
author = {Dimitri N. Laikov},
title = {Neglect of four- and approximation of one-, two-, and three-center
two-electron integrals in a symmetrically orthogonalized basis},
journal = {J. Comput. Chem.},
volume = {28},
number = {3},
pages = {698--702},
year = {2007},
url = {https://doi.org/10.1002/jcc.20485},
doi = {10.1002/JCC.20485},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Laikov07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LandisW07,
author = {Clark R. Landis and
Frank Weinhold},
title = {Valence and extra-valence orbitals in main group and transition metal
bonding},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {198--203},
year = {2007},
url = {https://doi.org/10.1002/jcc.20492},
doi = {10.1002/JCC.20492},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LandisW07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LarinMV07,
author = {Alexander V. Larin and
W. J. Mortier and
Daniel P. Vercauteren},
title = {Quick scheme for evaluation of atomic charges in arbitrary aluminophosphate
sieves on the basis of electron densities calculated with {DFT} methods},
journal = {J. Comput. Chem.},
volume = {28},
number = {10},
pages = {1695--1703},
year = {2007},
url = {https://doi.org/10.1002/jcc.20660},
doi = {10.1002/JCC.20660},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LarinMV07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LatekEK07,
author = {Dorota Latek and
Dariusz Ekonomiuk and
Andrzej Kolinski},
title = {Protein structure prediction: Combining de novo modeling with sparse
experimental data},
journal = {J. Comput. Chem.},
volume = {28},
number = {10},
pages = {1668--1676},
year = {2007},
url = {https://doi.org/10.1002/jcc.20657},
doi = {10.1002/JCC.20657},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LatekEK07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Leaver-FayBSK07,
author = {Andrew Leaver{-}Fay and
Glenn L. Butterfoss and
Jack Snoeyink and
Brian Kuhlman},
title = {Maintaining solvent accessible surface area under rotamer substitution
for protein design},
journal = {J. Comput. Chem.},
volume = {28},
number = {8},
pages = {1336--1341},
year = {2007},
url = {https://doi.org/10.1002/jcc.20626},
doi = {10.1002/JCC.20626},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Leaver-FayBSK07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeeDCCM07,
author = {Edmond P. F. Lee and
John M. Dyke and
Wan{-}Ki Chow and
Foo{-}Tim Chau and
Daniel K. W. Mok},
title = {{DFT} and \emph{ab initio} calculations on two reactions between hydrogen
atoms and the fire suppressants 2-H heptafluoropropane and CF\({}_{\mbox{3}}\)Br},
journal = {J. Comput. Chem.},
volume = {28},
number = {9},
pages = {1582--1592},
year = {2007},
url = {https://doi.org/10.1002/jcc.20695},
doi = {10.1002/JCC.20695},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeeDCCM07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeeI07,
author = {Jinhyuk Lee and
Wonpil Im},
title = {Implementation and application of helix-helix distance and crossing
angle restraint potentials},
journal = {J. Comput. Chem.},
volume = {28},
number = {3},
pages = {669--680},
year = {2007},
url = {https://doi.org/10.1002/jcc.20614},
doi = {10.1002/JCC.20614},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeeI07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeePK07,
author = {Sang{-}Ho Lee and
Kim Palm{\"{o}} and
Samuel Krimm},
title = {A comparative study of molecular dynamics in Cartesian and in internal
coordinates: Dynamical instability in the latter caused by nonlinearity
of the equations of motion},
journal = {J. Comput. Chem.},
volume = {28},
number = {6},
pages = {1107--1118},
year = {2007},
url = {https://doi.org/10.1002/jcc.20627},
doi = {10.1002/JCC.20627},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeePK07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LevashovBT07,
author = {V. A. Levashov and
Simon J. L. Billinge and
M. F. Thorpe},
title = {Quantum correction to the pair distribution function},
journal = {J. Comput. Chem.},
volume = {28},
number = {11},
pages = {1865--1882},
year = {2007},
url = {https://doi.org/10.1002/jcc.20713},
doi = {10.1002/JCC.20713},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LevashovBT07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiTFLRSA07,
author = {Wei{-}Qi Li and
Wei{-}Quan Tian and
Ji{-}Kang Feng and
Zi{-}Zhong Liu and
Ai{-}Min Ren and
Chia{-}Chung Sun and
Yuriko Aoki},
title = {Electronic properties of tricoordinated phosphorus in hexagonal phosphininium
compounds and molecular aromaticity},
journal = {J. Comput. Chem.},
volume = {28},
number = {9},
pages = {1467--1475},
year = {2007},
url = {https://doi.org/10.1002/jcc.20650},
doi = {10.1002/JCC.20650},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiTFLRSA07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiWLS07,
author = {Ying Li and
Di Wu and
Zhi{-}Ru Li and
Chia{-}Chung Sun},
title = {Structural and electronic properties of boron-doped lithium clusters:
Ab initio and {DFT} studies},
journal = {J. Comput. Chem.},
volume = {28},
number = {10},
pages = {1677--1684},
year = {2007},
url = {https://doi.org/10.1002/jcc.20637},
doi = {10.1002/JCC.20637},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiWLS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiWX07,
author = {Chun Li and
Ai{-}hua Wang and
Lili Xing},
title = {Similarity of {RNA} secondary structures},
journal = {J. Comput. Chem.},
volume = {28},
number = {2},
pages = {508--512},
year = {2007},
url = {https://doi.org/10.1002/jcc.20571},
doi = {10.1002/JCC.20571},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiWX07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiWX07a,
author = {Yongjian Li and
Jian Wan and
Xin Xu},
title = {Theoretical study of the vertical excited states of benzene, pyrimidine,
and pyrazine by the symmetry adapted cluster - Configuration interaction
method},
journal = {J. Comput. Chem.},
volume = {28},
number = {10},
pages = {1658--1667},
year = {2007},
url = {https://doi.org/10.1002/jcc.20555},
doi = {10.1002/JCC.20555},
timestamp = {Mon, 14 Feb 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LiWX07a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiX07,
author = {Qian Shu Li and
Yu Xu},
title = {A quantum chemistry study: {A} new kind of boron nitrides},
journal = {J. Comput. Chem.},
volume = {28},
number = {8},
pages = {1446--1455},
year = {2007},
url = {https://doi.org/10.1002/jcc.20558},
doi = {10.1002/JCC.20558},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiX07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LinJZWSY07,
author = {Wei{-}Qi Lin and
Jian{-}Hui Jiang and
Yan{-}Ping Zhou and
Hai{-}Long Wu and
Guo{-}Li Shen and
Ru{-}Qin Yu},
title = {Support vector machine based training of multilayer feedforward neural
networks as optimized by particle swarm algorithm: Application in
{QSAR} studies of bioactivity of organic compounds},
journal = {J. Comput. Chem.},
volume = {28},
number = {2},
pages = {519--527},
year = {2007},
url = {https://doi.org/10.1002/jcc.20561},
doi = {10.1002/JCC.20561},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LinJZWSY07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LinL07,
author = {Hao Lin and
Qian{-}Zhong Li},
title = {Using pseudo amino acid composition to predict protein structural
class: Approached by incorporating 400 dipeptide components},
journal = {J. Comput. Chem.},
volume = {28},
number = {9},
pages = {1463--1466},
year = {2007},
url = {https://doi.org/10.1002/jcc.20554},
doi = {10.1002/JCC.20554},
timestamp = {Wed, 10 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LinL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuFR07,
author = {Yan{-}Ling Liu and
Ji{-}Kang Feng and
Ai{-}Min Ren},
title = {Structural, electronic, and optical properties of phosphole-containing
pi-conjugated oligomers for light-emitting diodes},
journal = {J. Comput. Chem.},
volume = {28},
number = {15},
pages = {2500--2509},
year = {2007},
url = {https://doi.org/10.1002/jcc.20753},
doi = {10.1002/JCC.20753},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuFR07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuXL07,
author = {Xiaoqing Liu and
Zhilong Xiu and
Xiaohui Li},
title = {Numerical characterization of the conformation of cyclic peptides
and its application},
journal = {J. Comput. Chem.},
volume = {28},
number = {16},
pages = {2545--2551},
year = {2007},
url = {https://doi.org/10.1002/jcc.20744},
doi = {10.1002/JCC.20744},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuXL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LopezFSAL07,
author = {Carlos Silva L{\'{o}}pez and
Olalla Nieto Faza and
Jos{\'{e}} A. Souto and
Rosana {\'{A}}lvarez and
Angel R. de Lera},
title = {Pseudopericyclic design drives antara-antara [1, 5] methylene sigmatropic
shifts from a stepwise to a concerted mechanism},
journal = {J. Comput. Chem.},
volume = {28},
number = {8},
pages = {1411--1416},
year = {2007},
url = {https://doi.org/10.1002/jcc.20620},
doi = {10.1002/JCC.20620},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LopezFSAL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LorenzDTS07,
author = {S{\"{o}}nke Lorenz and
Elmar Diederichs and
Regina Telgmann and
Christof Sch{\"{u}}tte},
title = {Discrimination of dynamical system models for biological and chemical
processes},
journal = {J. Comput. Chem.},
volume = {28},
number = {8},
pages = {1384--1399},
year = {2007},
url = {https://doi.org/10.1002/jcc.20674},
doi = {10.1002/JCC.20674},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LorenzDTS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LuLL07,
author = {Hsiu{-}Feng Lu and
Feng{-}Yin Li and
S. H. Lin},
title = {Site specificity of alpha-H abstraction reaction among secondary structure
motif - An \emph{ab initio} study},
journal = {J. Comput. Chem.},
volume = {28},
number = {4},
pages = {783--794},
year = {2007},
url = {https://doi.org/10.1002/jcc.20605},
doi = {10.1002/JCC.20605},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LuLL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MalrieuGCA07,
author = {Jean{-}Paul Malrieu and
Nathalie Guih{\'{e}}ry and
Carmen Jim{\'{e}}nez Calzado and
Celestino Angeli},
title = {Bond electron pair: Its relevance and analysis from the quantum chemistry
point of view},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {35--50},
year = {2007},
url = {https://doi.org/10.1002/jcc.20546},
doi = {10.1002/JCC.20546},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MalrieuGCA07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MandadoGM07,
author = {Marcos Mandado and
Mar{\'{\i}}a J. Gonz{\'{a}}lez{-}Moa and
Ricardo A. Mosquera},
title = {{QTAIM} \emph{n}-center delocalization indices as descriptors of aromaticity
in mono and poly heterocycles},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {127--136},
year = {2007},
url = {https://doi.org/10.1002/jcc.20468},
doi = {10.1002/JCC.20468},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/MandadoGM07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MandadoGM07a,
author = {Marcos Mandado and
Mar{\'{\i}}a J. Gonz{\'{a}}lez{-}Moa and
Ricardo A. Mosquera},
title = {Chemical graph theory and \emph{n}-center electron delocalization
indices: {A} study on polycyclic aromatic hydrocarbons},
journal = {J. Comput. Chem.},
volume = {28},
number = {10},
pages = {1625--1633},
year = {2007},
url = {https://doi.org/10.1002/jcc.20647},
doi = {10.1002/JCC.20647},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/MandadoGM07a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MarabottiCF07,
author = {Anna Marabotti and
Giovanni Colonna and
Angelo M. Facchiano},
title = {New computational strategy to analyze the interactions of {ER} alpha
and {ER} beta with different {ERE} sequences},
journal = {J. Comput. Chem.},
volume = {28},
number = {6},
pages = {1031--1041},
year = {2007},
url = {https://doi.org/10.1002/jcc.20582},
doi = {10.1002/JCC.20582},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MarabottiCF07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MarothyBS07,
author = {S. A. De Marothy and
Margareta R. A. Blomberg and
Per E. M. Siegbahn},
title = {Elucidating the mechanism for the reduction of nitrite by copper nitrite
reductase - {A} contribution from quantum chemical studies},
journal = {J. Comput. Chem.},
volume = {28},
number = {2},
pages = {528--539},
year = {2007},
url = {https://doi.org/10.1002/jcc.20567},
doi = {10.1002/JCC.20567},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MarothyBS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MatamalaAFMB07,
author = {Adelio R. Matamala and
Daniel E. Almonacid and
Maximiliano F. Figueroa and
Jos{\'{e}} Mart{\'{\i}}nez{-}Oyanedel and
Marta C. Bunster},
title = {A semiempirical approach to the intra-phycocyanin and inter-phycocyanin
fluorescence resonance energy-transfer pathways in phycobilisomes},
journal = {J. Comput. Chem.},
volume = {28},
number = {7},
pages = {1200--1207},
year = {2007},
url = {https://doi.org/10.1002/jcc.20628},
doi = {10.1002/JCC.20628},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MatamalaAFMB07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MaulOPHB07,
author = {R. Maul and
Frank Ortmann and
Martin Preuss and
Karsten Hannewald and
Friedhelm Bechstedt},
title = {{DFT} studies using supercells and projector-augmented waves for structure,
energetics, and dynamics of glycine, alanine, and cysteine},
journal = {J. Comput. Chem.},
volume = {28},
number = {11},
pages = {1817--1833},
year = {2007},
url = {https://doi.org/10.1002/jcc.20683},
doi = {10.1002/JCC.20683},
timestamp = {Tue, 02 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MaulOPHB07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MayaanMMY07,
author = {Evelyn Mayaan and
Adam Moser and
Alexander D. MacKerell Jr. and
Darrin M. York},
title = {{CHARMM} force field parameters for simulation of reactive intermediates
in native and thio-substituted ribozymes},
journal = {J. Comput. Chem.},
volume = {28},
number = {2},
pages = {495--507},
year = {2007},
url = {https://doi.org/10.1002/jcc.20474},
doi = {10.1002/JCC.20474},
timestamp = {Sun, 25 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MayaanMMY07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Mayer07,
author = {I. Mayer},
title = {Bond order and valence indices: {A} personal account},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {204--221},
year = {2007},
url = {https://doi.org/10.1002/jcc.20494},
doi = {10.1002/JCC.20494},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Mayer07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Mckee07,
author = {Michael L. Mckee},
title = {Modeling the nitrogenase FeMo cofactor with high-spin Fe\({}_{\mbox{8}}\)S\({}_{\mbox{9}}\)X\({}^{\mbox{+}}\)
(X=N, {C)} clusters. Is the first step for N\({}_{\mbox{2}}\) reduction
to NH\({}_{\mbox{3}}\) a concerted dihydrogen transfer?},
journal = {J. Comput. Chem.},
volume = {28},
number = {8},
pages = {1342--1356},
year = {2007},
url = {https://doi.org/10.1002/jcc.20635},
doi = {10.1002/JCC.20635},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Mckee07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Mckee07a,
author = {Michael L. Mckee},
title = {Modeling hydrogen evolution from the Fe\({}_{\mbox{4}}\)S\({}_{\mbox{4}}\)
and Fe\({}_{\mbox{8}}\)S\({}_{\mbox{9}}\)X {(X} = N, {C)} clusters.
Can a Fe-S high-spin cluster serve as a surrogate for the FeMo cofactor?},
journal = {J. Comput. Chem.},
volume = {28},
number = {11},
pages = {1796--1808},
year = {2007},
url = {https://doi.org/10.1002/jcc.20636},
doi = {10.1002/JCC.20636},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Mckee07a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MerinoMVH07,
author = {Gabriel Merino and
Miguel A. M{\'{e}}ndez{-}Rojas and
Alberto Vela and
Thomas Heine},
title = {Recent advances in planar tetracoordinate carbon chemistry},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {362--372},
year = {2007},
url = {https://doi.org/10.1002/jcc.20515},
doi = {10.1002/JCC.20515},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MerinoMVH07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MilaniM07,
author = {Gabriele Milani and
Federico Milani},
title = {Genetic algorithm for the determination of binodal curves in ternary
systems polymer-liquid(1)-liquid(2) and polymer(1)-polymer(2)-solvent},
journal = {J. Comput. Chem.},
volume = {28},
number = {13},
pages = {2203--2215},
year = {2007},
url = {https://doi.org/10.1002/jcc.20735},
doi = {10.1002/JCC.20735},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MilaniM07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MoadMPWGBSHS07,
author = {Andrew J. Moad and
Charles W. Moad and
John M. Perry and
Ronald D. Wampler and
G. Scott Goeken and
Nathan J. Begue and
Tian Shen and
Randy W. Heiland and
Garth J. Simpson},
title = {\emph{NLOPredict: } Visualization and data analysis software for nonlinear
optics},
journal = {J. Comput. Chem.},
volume = {28},
number = {12},
pages = {1996--2002},
year = {2007},
url = {https://doi.org/10.1002/jcc.20706},
doi = {10.1002/JCC.20706},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MoadMPWGBSHS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MoreiraFR07,
author = {Irina S. Moreira and
Pedro Alexandrino Fernandes and
Maria Jo{\~{a}}o Ramos},
title = {Computational alanine scanning mutagenesis - An improved methodological
approach},
journal = {J. Comput. Chem.},
volume = {28},
number = {3},
pages = {644--654},
year = {2007},
url = {https://doi.org/10.1002/jcc.20566},
doi = {10.1002/JCC.20566},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MoreiraFR07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MutyalaRSRR07,
author = {Ravichandra Mutyala and
R. N. Reddy and
M. Sumakanth and
P. Reddanna and
M. Rami Reddy},
title = {Calculation of relative binding affinities of fructose 1, 6-bisphosphatase
mutants with adenosine monophosphate using free energy perturbation
method},
journal = {J. Comput. Chem.},
volume = {28},
number = {5},
pages = {932--937},
year = {2007},
url = {https://doi.org/10.1002/jcc.20617},
doi = {10.1002/JCC.20617},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MutyalaRSRR07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Nakagawa07,
author = {Setsuko Nakagawa},
title = {Polarizable model potential function for nucleic acid bases},
journal = {J. Comput. Chem.},
volume = {28},
number = {9},
pages = {1538--1550},
year = {2007},
url = {https://doi.org/10.1002/jcc.20643},
doi = {10.1002/JCC.20643},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Nakagawa07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NantasenamatITNP07,
author = {Chanin Nantasenamat and
Chartchalerm Isarankura{-}Na{-}Ayudhya and
Natta Tansila and
Thanakorn Naenna and
Virapong Prachayasittikul},
title = {Prediction of {GFP} spectral properties using artificial neural network},
journal = {J. Comput. Chem.},
volume = {28},
number = {7},
pages = {1275--1289},
year = {2007},
url = {https://doi.org/10.1002/jcc.20656},
doi = {10.1002/JCC.20656},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NantasenamatITNP07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NifosiAT07,
author = {Riccardo Nifos{\'{\i}} and
Pietro Amat and
Valentina Tozzini},
title = {Variation of spectral, structural, and vibrational properties within
the intrinsically fluorescent proteins family: {A} density functional
study},
journal = {J. Comput. Chem.},
volume = {28},
number = {14},
pages = {2366--2377},
year = {2007},
url = {https://doi.org/10.1002/jcc.20764},
doi = {10.1002/JCC.20764},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NifosiAT07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NikitinL07,
author = {Alexei M. Nikitin and
Alexander Lyubartsev},
title = {New six-site acetonitrile model for simulations of liquid acetonitrile
and its aqueous mixtures},
journal = {J. Comput. Chem.},
volume = {28},
number = {12},
pages = {2020--2026},
year = {2007},
url = {https://doi.org/10.1002/jcc.20721},
doi = {10.1002/JCC.20721},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NikitinL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NoroSOKM07,
author = {Takeshi Noro and
Masahiro Sekiya and
You Osanai and
Toshikatsu Koga and
Hisashi Matsuyama},
title = {Relativistic correlating basis sets for actinide atoms from \({}_{\mbox{90}}\)Th
to \({}_{\mbox{103}}\)Lr},
journal = {J. Comput. Chem.},
volume = {28},
number = {16},
pages = {2511--2516},
year = {2007},
url = {https://doi.org/10.1002/jcc.20537},
doi = {10.1002/JCC.20537},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NoroSOKM07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Nye07,
author = {Mary Jo Nye},
title = {Working tools for theoretical chemistry: Polanyi, eyring, and debates
over the "semiempirical method"},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {98--108},
year = {2007},
url = {https://doi.org/10.1002/jcc.20527},
doi = {10.1002/JCC.20527},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Nye07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OtsukaN07,
author = {Takao Otsuka and
Hiromi Nakai},
title = {Wavelet transform analysis of \emph{ab initio} molecular dynamics
simulation: Application to core-excitation dynamics of BF\({}_{\mbox{3}}\)},
journal = {J. Comput. Chem.},
volume = {28},
number = {6},
pages = {1137--1144},
year = {2007},
url = {https://doi.org/10.1002/jcc.20599},
doi = {10.1002/JCC.20599},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OtsukaN07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PalermoCOML07,
author = {Nicholas Y. Palermo and
J{\'{o}}zsef Csontos and
Michael C. Owen and
Richard F. Murphy and
S{\'{a}}ndor Lovas},
title = {Aromatic-backbone interactions in model alpha-helical peptides},
journal = {J. Comput. Chem.},
volume = {28},
number = {7},
pages = {1208--1214},
year = {2007},
url = {https://doi.org/10.1002/jcc.20578},
doi = {10.1002/JCC.20578},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PalermoCOML07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PalermoCOML07a,
author = {Nicholas Y. Palermo and
J{\'{o}}zsef Csontos and
Michael C. Owen and
Richard F. Murphy and
S{\'{a}}ndor Lovas},
title = {Aromatic-backbone interactions in model alpha-helical peptides},
journal = {J. Comput. Chem.},
volume = {28},
number = {15},
pages = {2510},
year = {2007},
url = {https://doi.org/10.1002/jcc.20837},
doi = {10.1002/JCC.20837},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PalermoCOML07a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Panczyk07,
author = {Tomasz Panczyk},
title = {Collisions of ideal gas molecules with a rough/fractal surface. {A}
computational study},
journal = {J. Comput. Chem.},
volume = {28},
number = {3},
pages = {681--688},
year = {2007},
url = {https://doi.org/10.1002/jcc.20472},
doi = {10.1002/JCC.20472},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Panczyk07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PendasBF07,
author = {{\'{A}}ngel Mart{\'{\i}}n Pend{\'{a}}s and
M. A. Blanco and
Evelio Francisco},
title = {Chemical fragments in real space: Definitions, properties, and energetic
decompositions},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {161--184},
year = {2007},
url = {https://doi.org/10.1002/jcc.20469},
doi = {10.1002/JCC.20469},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PendasBF07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Perez-JimenezPMI07,
author = {{\'{A}}ngel J. P{\'{e}}rez{-}Jim{\'{e}}nez and
Jos{\'{e}} M. P{\'{e}}rez{-}Jord{\'{a}} and
Ib{\'{e}}rio de Pinho Ribeiro Moreira and
Francesc Illas},
title = {Merging multiconfigurational wavefunctions and correlation functionals
to predict magnetic coupling constants},
journal = {J. Comput. Chem.},
volume = {28},
number = {16},
pages = {2559--2568},
year = {2007},
url = {https://doi.org/10.1002/jcc.20757},
doi = {10.1002/JCC.20757},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Perez-JimenezPMI07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PiacenzaHG07,
author = {Manuel Piacenza and
I. Hyla{-}Kryspin and
Stefan Grimme},
title = {A comparative quantum chemical study of the ruthenium catalyzed olefin
metathesis},
journal = {J. Comput. Chem.},
volume = {28},
number = {14},
pages = {2275--2285},
year = {2007},
url = {https://doi.org/10.1002/jcc.20709},
doi = {10.1002/JCC.20709},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PiacenzaHG07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PoloAS07,
author = {Victor Polo and
Juan Andr{\'{e}}s and
Bernard Silvi},
title = {New insights on the bridge carbon-carbon bond in propellanes: {A}
theoretical study based on the analysis of the electron localization
function},
journal = {J. Comput. Chem.},
volume = {28},
number = {5},
pages = {857--864},
year = {2007},
url = {https://doi.org/10.1002/jcc.20615},
doi = {10.1002/JCC.20615},
timestamp = {Tue, 18 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PoloAS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PonecC07,
author = {Robert Ponec and
Joaquin Chaves},
title = {Electron pairing and chemical bonds: Pair localization in {ELF} domains
from the analysis of domain averaged Fermi holes},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {109--116},
year = {2007},
url = {https://doi.org/10.1002/jcc.20465},
doi = {10.1002/JCC.20465},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PonecC07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PortaRTCCP07,
author = {Josep M. Porta and
Llu{\'{\i}}s Ros and
Federico Thomas and
Francesc Corcho and
Josep Cant{\'{o}} and
Juan Jes{\'{u}}s P{\'{e}}rez},
title = {Complete maps of molecular-loop conformational spaces},
journal = {J. Comput. Chem.},
volume = {28},
number = {13},
pages = {2170--2189},
year = {2007},
url = {https://doi.org/10.1002/jcc.20733},
doi = {10.1002/JCC.20733},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PortaRTCCP07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PorwalJBSNN07,
author = {Gaurav Porwal and
Swapnil Jain and
S. Dhilly Babu and
Deepak Singh and
Hemant Nanavati and
Santosh B. Noronha},
title = {Protein structure prediction aided by geometrical and probabilistic
constraints},
journal = {J. Comput. Chem.},
volume = {28},
number = {12},
pages = {1943--1952},
year = {2007},
url = {https://doi.org/10.1002/jcc.20736},
doi = {10.1002/JCC.20736},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PorwalJBSNN07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PykavyW07,
author = {Mikhail Pykavy and
Christoph Van W{\"{u}}llen},
title = {A systematic quantum chemical investigation of the {C-H} bond activation
in methane by gas phase vanadium oxide cation VO\({}^{\mbox{+}}\)},
journal = {J. Comput. Chem.},
volume = {28},
number = {14},
pages = {2252--2259},
year = {2007},
url = {https://doi.org/10.1002/jcc.20584},
doi = {10.1002/JCC.20584},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PykavyW07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Quapp07,
author = {Wolfgang Quapp},
title = {Finding the transition state without initial guess: The growing string
method for Newton trajectory to isomerization and enantiomerization
reaction of alanine dipeptide and poly(15)alanine},
journal = {J. Comput. Chem.},
volume = {28},
number = {11},
pages = {1834--1847},
year = {2007},
url = {https://doi.org/10.1002/jcc.20688},
doi = {10.1002/JCC.20688},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Quapp07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RafatP07,
author = {Michel Rafat and
Paul L. A. Popelier},
title = {Atom-atom partitioning of total (super)molecular energy: The hidden
terms of classical force fields},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {292--301},
year = {2007},
url = {https://doi.org/10.1002/jcc.20530},
doi = {10.1002/JCC.20530},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RafatP07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RafatP07a,
author = {Michel Rafat and
Paul L. A. Popelier},
title = {Long range behavior of high-rank topological multipole moments},
journal = {J. Comput. Chem.},
volume = {28},
number = {4},
pages = {832--838},
year = {2007},
url = {https://doi.org/10.1002/jcc.20610},
doi = {10.1002/JCC.20610},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RafatP07a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RafatP07b,
author = {Michel Rafat and
Paul L. A. Popelier},
title = {Visualization and integration of quantum topological atoms by spatial
discretization into finite elements},
journal = {J. Comput. Chem.},
volume = {28},
number = {16},
pages = {2602--2617},
year = {2007},
url = {https://doi.org/10.1002/jcc.20767},
doi = {10.1002/JCC.20767},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RafatP07b.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RaniPNJ07,
author = {Dandamudi Usha Rani and
Dasari L. V. K. Prasad and
John F. Nixon and
Eluvathingal D. Jemmis},
title = {Electronic structure and bonding studies on triple-decker sandwich
complexes with a P\({}_{\mbox{6}}\) middle ring},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {310--319},
year = {2007},
url = {https://doi.org/10.1002/jcc.20521},
doi = {10.1002/JCC.20521},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RaniPNJ07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RathinavelanI07,
author = {Thenmalarchelvi Rathinavelan and
Wonpil Im},
title = {Explicit treatment of force contribution from alignment tensor using
overdetermined linear equations and its application in {NMR} structure
determination},
journal = {J. Comput. Chem.},
volume = {28},
number = {11},
pages = {1858--1864},
year = {2007},
url = {https://doi.org/10.1002/jcc.20712},
doi = {10.1002/JCC.20712},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RathinavelanI07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RaubM07,
author = {Stephan Raub and
Christel M. Marian},
title = {Quantum chemical investigation of hydrogen-bond strengths and partition
into donor and acceptor contributions},
journal = {J. Comput. Chem.},
volume = {28},
number = {9},
pages = {1503--1515},
year = {2007},
url = {https://doi.org/10.1002/jcc.20673},
doi = {10.1002/JCC.20673},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RaubM07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ReddySE07,
author = {M. Rami Reddy and
U. C. Singh and
Mark D. Erion},
title = {\emph{Ab initio} quantum mechanics-based free energy perturbation
method for calculating relative solvation free energies},
journal = {J. Comput. Chem.},
volume = {28},
number = {2},
pages = {491--494},
year = {2007},
url = {https://doi.org/10.1002/jcc.20510},
doi = {10.1002/JCC.20510},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ReddySE07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RicoLER07,
author = {Jaime Fern{\'{a}}ndez Rico and
Rafael L{\'{o}}pez and
Ignacio Ema and
Guillermo Ram{\'{\i}}rez},
title = {Generation of basis sets with high degree of fulfillment of the Hellmann-Feynman
theorem},
journal = {J. Comput. Chem.},
volume = {28},
number = {4},
pages = {748--758},
year = {2007},
url = {https://doi.org/10.1002/jcc.20601},
doi = {10.1002/JCC.20601},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RicoLER07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RouxGPPS07,
author = {Celine Roux and
Nohad Gresh and
Lalith E. Perera and
Jean{-}Philip Piquemal and
Laurent Salmon},
title = {Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate
inhibitors to zinc phosphomannose isomerase from \emph{Candida albicans}
studied by polarizable molecular mechanics and quantum mechanics},
journal = {J. Comput. Chem.},
volume = {28},
number = {5},
pages = {938--957},
year = {2007},
url = {https://doi.org/10.1002/jcc.20586},
doi = {10.1002/JCC.20586},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/RouxGPPS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RubenssonRS07,
author = {Emanuel H. Rubensson and
Elias Rudberg and
Pawel Salek},
title = {A hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham
calculations},
journal = {J. Comput. Chem.},
volume = {28},
number = {16},
pages = {2531--2537},
year = {2007},
url = {https://doi.org/10.1002/jcc.20691},
doi = {10.1002/JCC.20691},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RubenssonRS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RuedenbergS07,
author = {Klaus Ruedenberg and
Michael W. Schmidt},
title = {Why does electron sharing lead to covalent bonding? {A} variational
analysis},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {391--410},
year = {2007},
url = {https://doi.org/10.1002/jcc.20553},
doi = {10.1002/JCC.20553},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RuedenbergS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RuedenbergS07a,
author = {Klaus Ruedenberg and
Michael W. Schmidt},
title = {Why does electron sharing lead to covalent bonding? {A} variational
analysis},
journal = {J. Comput. Chem.},
volume = {28},
number = {14},
pages = {2389},
year = {2007},
url = {https://doi.org/10.1002/jcc.20762},
doi = {10.1002/JCC.20762},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RuedenbergS07a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Rutkowska-ZbikWS07,
author = {Dorota Rutkowska{-}Zbik and
Malgorzata Witko and
Grazyna Stochel},
title = {Theoretical density functional theory studies on interactions of small
biologically active molecules with isolated heme group},
journal = {J. Comput. Chem.},
volume = {28},
number = {4},
pages = {825--831},
year = {2007},
url = {https://doi.org/10.1002/jcc.20598},
doi = {10.1002/JCC.20598},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Rutkowska-ZbikWS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Ruvinsky07,
author = {Anatoly M. Ruvinsky},
title = {Role of binding entropy in the refinement of protein-ligand docking
predictions: Analysis based on the use of 11 scoring functions},
journal = {J. Comput. Chem.},
volume = {28},
number = {8},
pages = {1364--1372},
year = {2007},
url = {https://doi.org/10.1002/jcc.20580},
doi = {10.1002/JCC.20580},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Ruvinsky07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RychkovP07,
author = {Georgy Rychkov and
Michael Petukhov},
title = {Joint neighbors approximation of macromolecular solvent accessible
surface area},
journal = {J. Comput. Chem.},
volume = {28},
number = {12},
pages = {1974--1989},
year = {2007},
url = {https://doi.org/10.1002/jcc.20550},
doi = {10.1002/JCC.20550},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RychkovP07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SabzyanF07,
author = {Hassan Sabzyan and
Davood Farmanzadeh},
title = {Electric field effects on the performance of a candidate multipole
molecular switch: {A} quantum computational study},
journal = {J. Comput. Chem.},
volume = {28},
number = {5},
pages = {922--931},
year = {2007},
url = {https://doi.org/10.1002/jcc.20606},
doi = {10.1002/JCC.20606},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SabzyanF07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SaitoO07,
author = {Minoru Saito and
Isao Okazaki},
title = {A 45-ns molecular dynamics simulation of hemoglobin in water by vectorizing
and parallelizing {COSMOS90} on the earth simulator: Dynamics of tertiary
and quaternary structures},
journal = {J. Comput. Chem.},
volume = {28},
number = {6},
pages = {1129--1136},
year = {2007},
url = {https://doi.org/10.1002/jcc.20640},
doi = {10.1002/JCC.20640},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SaitoO07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SalekH07,
author = {Pawel Salek and
Andreas Hesselmann},
title = {A self-contained and portable density functional theory library for
use in \emph{Ab Initio} quantum chemistry programs},
journal = {J. Comput. Chem.},
volume = {28},
number = {16},
pages = {2569--2575},
year = {2007},
url = {https://doi.org/10.1002/jcc.20758},
doi = {10.1002/JCC.20758},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SalekH07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SanchoR07,
author = {David de Sancho and
Antonio Rey},
title = {Evaluation of coarse grained models for hydrogen bonds in proteins},
journal = {J. Comput. Chem.},
volume = {28},
number = {7},
pages = {1187--1199},
year = {2007},
url = {https://doi.org/10.1002/jcc.20619},
doi = {10.1002/JCC.20619},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SanchoR07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SanvilleKSH07,
author = {Edward Sanville and
Steven D. Kenny and
Roger Smith and
Graeme Henkelman},
title = {Improved grid-based algorithm for Bader charge allocation},
journal = {J. Comput. Chem.},
volume = {28},
number = {5},
pages = {899--908},
year = {2007},
url = {https://doi.org/10.1002/jcc.20575},
doi = {10.1002/JCC.20575},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SanvilleKSH07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SateeshRS07,
author = {B. Sateesh and
A. Srinivas Reddy and
G. Narahari Sastry},
title = {Towards design of the smallest planar tetracoordinate carbon and boron
systems},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {335--343},
year = {2007},
url = {https://doi.org/10.1002/jcc.20552},
doi = {10.1002/JCC.20552},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SateeshRS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ScemamaCS07,
author = {Anthony Scemama and
Michel Caffarel and
Andreas Savin},
title = {Maximum probability domains from Quantum Monte Carlo calculations},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {442--454},
year = {2007},
url = {https://doi.org/10.1002/jcc.20526},
doi = {10.1002/JCC.20526},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ScemamaCS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchreiberG07,
author = {Marko Schreiber and
Leticia Gonz{\'{a}}lez},
title = {Structure and bonding of Ag(I)-DNA base complexes and Ag(I)-adenine-cytosine
mispairs: An ab Initio study},
journal = {J. Comput. Chem.},
volume = {28},
number = {14},
pages = {2299--2308},
year = {2007},
url = {https://doi.org/10.1002/jcc.20743},
doi = {10.1002/JCC.20743},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchreiberG07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Shaik07,
author = {Sason Shaik},
title = {The Lewis legacy: The chemical bond - {A} territory and heartland
of chemistry},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {51--61},
year = {2007},
url = {https://doi.org/10.1002/jcc.20517},
doi = {10.1002/JCC.20517},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Shaik07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SiegertHH07,
author = {Martin R. Siegert and
Matthias Heuchel and
Dieter Hofmann},
title = {A generalized direct-particle-deletion scheme for the calculation
of chemical potential and solubilities of small- and medium-sized
molecules in amorphous polymers},
journal = {J. Comput. Chem.},
volume = {28},
number = {5},
pages = {877--889},
year = {2007},
url = {https://doi.org/10.1002/jcc.20594},
doi = {10.1002/JCC.20594},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SiegertHH07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Simoes07,
author = {Ana Sim{\~{o}}es},
title = {In between worlds: {G.N.} Lewis, the shared pair bond and its multifarious
contexts},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {62--72},
year = {2007},
url = {https://doi.org/10.1002/jcc.20493},
doi = {10.1002/JCC.20493},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Simoes07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SlepoyPT07,
author = {A. Slepoy and
M. D. Peters and
A. P. Thompson},
title = {Searching for globally optimal functional forms for interatomic potentials
using genetic programming with parallel tempering},
journal = {J. Comput. Chem.},
volume = {28},
number = {15},
pages = {2465--2471},
year = {2007},
url = {https://doi.org/10.1002/jcc.20710},
doi = {10.1002/JCC.20710},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SlepoyPT07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SlipchenkoG07,
author = {Lyudmila V. Slipchenko and
Mark S. Gordon},
title = {Electrostatic energy in the effective fragment potential method: Theory
and application to benzene dimer},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {276--291},
year = {2007},
url = {https://doi.org/10.1002/jcc.20520},
doi = {10.1002/JCC.20520},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SlipchenkoG07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SoA07,
author = {Remmick So and
Saman Alavi},
title = {Vertical excitation energies for ribose and deoxyribose nucleosides},
journal = {J. Comput. Chem.},
volume = {28},
number = {11},
pages = {1776--1782},
year = {2007},
url = {https://doi.org/10.1002/jcc.20699},
doi = {10.1002/JCC.20699},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SoA07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SoderhjelmKKRL07,
author = {P{\"{a}}r S{\"{o}}derhjelm and
J. W. Krogh and
Gunnar Karlstr{\"{o}}m and
Ulf Ryde and
Roland Lindh},
title = {Accuracy of distributed multipoles and polarizabilities: Comparison
between the LoProp and MpProp models},
journal = {J. Comput. Chem.},
volume = {28},
number = {6},
pages = {1083--1090},
year = {2007},
url = {https://doi.org/10.1002/jcc.20632},
doi = {10.1002/JCC.20632},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SoderhjelmKKRL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SousaFR07,
author = {S{\'{e}}rgio Filipe Sousa and
Pedro Alexandrino Fernandes and
Maria Jo{\~{a}}o Ramos},
title = {Theoretical studies on farnesyl transferase: Evidence for thioether
product coordination to the active-site zinc sphere},
journal = {J. Comput. Chem.},
volume = {28},
number = {7},
pages = {1160--1168},
year = {2007},
url = {https://doi.org/10.1002/jcc.20577},
doi = {10.1002/JCC.20577},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SousaFR07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/StepanenkoE07,
author = {Svetlana Stepanenko and
Bernd Engels},
title = {Gradient tabu search},
journal = {J. Comput. Chem.},
volume = {28},
number = {2},
pages = {601--611},
year = {2007},
url = {https://doi.org/10.1002/jcc.20564},
doi = {10.1002/JCC.20564},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/StepanenkoE07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/StonePFHTS07,
author = {John E. Stone and
James C. Phillips and
Peter L. Freddolino and
David J. Hardy and
Leonardo G. Trabuco and
Klaus Schulten},
title = {Accelerating molecular modeling applications with graphics processors},
journal = {J. Comput. Chem.},
volume = {28},
number = {16},
pages = {2618--2640},
year = {2007},
url = {https://doi.org/10.1002/jcc.20829},
doi = {10.1002/JCC.20829},
timestamp = {Tue, 29 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/StonePFHTS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SuSWHS07,
author = {Peifeng Su and
Lingchun Song and
Wei Wu and
Philippe C. Hiberty and
Sason Shaik},
title = {A valence bond study of the dioxygen molecule},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {185--197},
year = {2007},
url = {https://doi.org/10.1002/jcc.20490},
doi = {10.1002/JCC.20490},
timestamp = {Fri, 05 Feb 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SuSWHS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SunDL07,
author = {Yu Sun and
Brian N. Dominy and
Robert A. Latour},
title = {Comparison of solvation-effect methods for the simulation of peptide
interactions with a hydrophobic surface},
journal = {J. Comput. Chem.},
volume = {28},
number = {11},
pages = {1883--1892},
year = {2007},
url = {https://doi.org/10.1002/jcc.20716},
doi = {10.1002/JCC.20716},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SunDL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SwartSB07,
author = {Marcel Swart and
Miquel Sol{\`{a}} and
Friedrich Matthias Bickelhaupt},
title = {Energy landscapes of nucleophilic substitution reactions: {A} comparison
of density functional theory and coupled cluster methods},
journal = {J. Comput. Chem.},
volume = {28},
number = {9},
pages = {1551--1560},
year = {2007},
url = {https://doi.org/10.1002/jcc.20653},
doi = {10.1002/JCC.20653},
timestamp = {Tue, 07 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SwartSB07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TafipolskyAS07,
author = {Maxim Tafipolsky and
Saeed Amirjalayer and
Rochus Schmid},
title = {Ab initio parametrized {MM3} force field for the metal-organic framework
{MOF-5}},
journal = {J. Comput. Chem.},
volume = {28},
number = {7},
pages = {1169--1176},
year = {2007},
url = {https://doi.org/10.1002/jcc.20648},
doi = {10.1002/JCC.20648},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TafipolskyAS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TejeroGL07,
author = {Ismael Tejero and
{\`{A}}ngels Gonz{\'{a}}lez{-}Lafont and
Jos{\'{e}} M. Lluch},
title = {A PM3/d specific reaction parameterization for iron atom in the hydrogen
abstraction catalyzed by soybean lipoxygenase-1},
journal = {J. Comput. Chem.},
volume = {28},
number = {6},
pages = {997--1005},
year = {2007},
url = {https://doi.org/10.1002/jcc.20609},
doi = {10.1002/JCC.20609},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TejeroGL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TewKH07,
author = {David P. Tew and
Wim Klopper and
Trygve Helgaker},
title = {Electron correlation: The many-body problem at the heart of chemistry},
journal = {J. Comput. Chem.},
volume = {28},
number = {8},
pages = {1307--1320},
year = {2007},
url = {https://doi.org/10.1002/jcc.20581},
doi = {10.1002/JCC.20581},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TewKH07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Torrent-SucarratSGS07,
author = {Miquel Torrent{-}Sucarrat and
Pedro Salvador and
Paul Geerlings and
Miquel Sol{\`{a}}},
title = {On the quality of the hardness kernel and the Fukui function to evaluate
the global hardness},
journal = {J. Comput. Chem.},
volume = {28},
number = {2},
pages = {574--583},
year = {2007},
url = {https://doi.org/10.1002/jcc.20535},
doi = {10.1002/JCC.20535},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Torrent-SucarratSGS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Truhlar07,
author = {Donald G. Truhlar},
title = {Valence bond theory for chemical dynamics},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {73--86},
year = {2007},
url = {https://doi.org/10.1002/jcc.20529},
doi = {10.1002/JCC.20529},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Truhlar07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TsipisDK07,
author = {Constantinos A. Tsipis and
Ioannis G. Depastas and
Christos E. Kefalidis},
title = {Growth format, electronic architecture, magnetic, and optical properties
of aromatic \emph{cyclo}-Cu\({}_{\mbox{3}}\)Au\({}_{\mbox{3}}\) homotops},
journal = {J. Comput. Chem.},
volume = {28},
number = {11},
pages = {1893--1908},
year = {2007},
url = {https://doi.org/10.1002/jcc.20715},
doi = {10.1002/JCC.20715},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TsipisDK07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Urbano-CuadradoRG07,
author = {Manuel Urbano{-}Cuadrado and
Irene Luque Ruiz and
Miguel {\'{A}}ngel G{\'{o}}mez{-}Nieto},
title = {{QSAR} models based on isomorphic and nonisomorphic data fusion for
predicting the blood brain barrier permeability},
journal = {J. Comput. Chem.},
volume = {28},
number = {7},
pages = {1252--1260},
year = {2007},
url = {https://doi.org/10.1002/jcc.20671},
doi = {10.1002/JCC.20671},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Urbano-CuadradoRG07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VchirawongkwinHRR07,
author = {Viwat Vchirawongkwin and
Thomas S. Hofer and
Bernhard R. Randolf and
Bernd M. Rode},
title = {Tl(I)-the strongest structure-breaking metal ion in water? {A} quantum
mechanical/molecular mechanical simulation study},
journal = {J. Comput. Chem.},
volume = {28},
number = {6},
pages = {1006--1016},
year = {2007},
url = {https://doi.org/10.1002/jcc.20583},
doi = {10.1002/JCC.20583},
timestamp = {Sun, 25 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VchirawongkwinHRR07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VchirawongkwinHRR07a,
author = {Viwat Vchirawongkwin and
Thomas S. Hofer and
Bernhard R. Randolf and
Bernd M. Rode},
title = {Quantum mechanical/molecular mechanical simulations of the Tl(III)
ion in water},
journal = {J. Comput. Chem.},
volume = {28},
number = {6},
pages = {1057--1067},
year = {2007},
url = {https://doi.org/10.1002/jcc.20486},
doi = {10.1002/JCC.20486},
timestamp = {Sun, 25 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VchirawongkwinHRR07a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VermaGOLW07,
author = {Abhinav Verma and
Srinivasa M. Gopal and
Jung S. Oh and
Kyu H. Lee and
Wolfgang Wenzel},
title = {All-atom \emph{de novo} protein folding with a scalable evolutionary
algorithm},
journal = {J. Comput. Chem.},
volume = {28},
number = {16},
pages = {2552--2558},
year = {2007},
url = {https://doi.org/10.1002/jcc.20750},
doi = {10.1002/JCC.20750},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VermaGOLW07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VilaM07,
author = {Antonio Vila and
Ricardo A. Mosquera},
title = {Atoms in molecules interpretation of the anomeric effect in the {O-C-O}
unit},
journal = {J. Comput. Chem.},
volume = {28},
number = {9},
pages = {1516--1530},
year = {2007},
url = {https://doi.org/10.1002/jcc.20585},
doi = {10.1002/JCC.20585},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/VilaM07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VilarVS07,
author = {Santiago Vilar and
M. Carmen Villaverde and
Fredy Sussman},
title = {Inhibitor docking screened by the modified SAFE{\_}p scoring function:
Application to cyclic urea {HIV-1} {PR} inhibitors},
journal = {J. Comput. Chem.},
volume = {28},
number = {13},
pages = {2216--2225},
year = {2007},
url = {https://doi.org/10.1002/jcc.20741},
doi = {10.1002/JCC.20741},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VilarVS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WalkerMGK07,
author = {Ross C. Walker and
Ian P. Mercer and
Ian R. Gould and
David R. Klug},
title = {Comparison of basis set effects and the performance of \emph{ab initio}
and {DFT} methods for probing equilibrium fluctuations},
journal = {J. Comput. Chem.},
volume = {28},
number = {2},
pages = {478--490},
year = {2007},
url = {https://doi.org/10.1002/jcc.20559},
doi = {10.1002/JCC.20559},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WalkerMGK07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WallerB07,
author = {Mark P. Waller and
Michael B{\"{u}}hl},
title = {Vibrational corrections to geometries of transition metal complexes
from density functional theory},
journal = {J. Comput. Chem.},
volume = {28},
number = {9},
pages = {1531--1537},
year = {2007},
url = {https://doi.org/10.1002/jcc.20678},
doi = {10.1002/JCC.20678},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WallerB07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangDZS07,
author = {Jian Wang and
Yi{-}Hong Ding and
Shao{-}Wen Zhang and
Chia{-}Chung Sun},
title = {Theoretical study on the methyl radical with chlorinated methyl radicals
CH\({}_{\mbox{3-\emph{n}}}\)Cl\emph{\({}_{\mbox{n}}\)} (\emph{n} =
1, 2, 3) and CCl\({}_{\mbox{2}}\)},
journal = {J. Comput. Chem.},
volume = {28},
number = {5},
pages = {865--876},
year = {2007},
url = {https://doi.org/10.1002/jcc.20613},
doi = {10.1002/JCC.20613},
timestamp = {Thu, 10 Feb 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/WangDZS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangLL07,
author = {Ying Wang and
Jing{-}Yao Liu and
Ze{-}Sheng Li},
title = {\emph{Ab initio} direct dynamics studies on the reactions of chlorine
atom with CH\({}_{\mbox{3-\emph{n}}}\)F\({}_{\mbox{\emph{n}}}\)CH\({}_{\mbox{2}}\)OH
(\emph{n} = 1-3)},
journal = {J. Comput. Chem.},
volume = {28},
number = {16},
pages = {2517--2530},
year = {2007},
url = {https://doi.org/10.1002/jcc.20663},
doi = {10.1002/JCC.20663},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangLL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangLLWS07,
author = {Ying Wang and
Jing{-}Yao Liu and
Ze{-}Sheng Li and
Li Wang and
Chia{-}Chung Sun},
title = {Theoretical study and rate constant calculation for reaction of CF\({}_{\mbox{3}}\)CH\({}_{\mbox{2}}\)OH
with {OH}},
journal = {J. Comput. Chem.},
volume = {28},
number = {4},
pages = {802--810},
year = {2007},
url = {https://doi.org/10.1002/jcc.20592},
doi = {10.1002/JCC.20592},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangLLWS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WannerePHHSS07,
author = {Chaitanya S. Wannere and
Ankan Paul and
Rainer Herges and
Kendall N. Houk and
Henry F. Schaefer III and
Paul von Ragu{\'{e}} Schleyer},
title = {The existence of secondary orbital interactions},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {344--361},
year = {2007},
url = {https://doi.org/10.1002/jcc.20532},
doi = {10.1002/JCC.20532},
timestamp = {Sun, 01 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WannerePHHSS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WeiLZSH07,
author = {Zi{-}Zhang Wei and
Bu{-}Tong Li and
Hong{-}Xing Zhang and
Chia{-}Chung Sun and
Ke{-}Li Han},
title = {A theoretical investigation of the excited states of {OCLO} radical,
cation, and anion using the {CASSCF/CASPT2} method},
journal = {J. Comput. Chem.},
volume = {28},
number = {2},
pages = {467--477},
year = {2007},
url = {https://doi.org/10.1002/jcc.20538},
doi = {10.1002/JCC.20538},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WeiLZSH07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WongR07,
author = {Bryan M. Wong and
Sumathy Raman},
title = {Thermodynamic calculations for molecules with asymmetric internal
rotors - application to 1, 3-butadiene},
journal = {J. Comput. Chem.},
volume = {28},
number = {4},
pages = {759--766},
year = {2007},
url = {https://doi.org/10.1002/jcc.20536},
doi = {10.1002/JCC.20536},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WongR07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WoodcockHGGSB07,
author = {H. Lee Woodcock III and
Milan Hodoscek and
Andrew T. B. Gilbert and
Peter M. W. Gill and
Henry F. Schaefer III and
Bernard R. Brooks},
title = {Interfacing Q-Chem and {CHARMM} to perform {QM/MM} reaction path calculations},
journal = {J. Comput. Chem.},
volume = {28},
number = {9},
pages = {1485--1502},
year = {2007},
url = {https://doi.org/10.1002/jcc.20587},
doi = {10.1002/JCC.20587},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WoodcockHGGSB07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WroblewskaS07,
author = {Liliana Wroblewska and
Jeffrey Skolnick},
title = {Can a physics-based, all-atom potential find a protein's native structure
among misfolded structures? I. Large scale {AMBER} benchmarking},
journal = {J. Comput. Chem.},
volume = {28},
number = {12},
pages = {2059--2066},
year = {2007},
url = {https://doi.org/10.1002/jcc.20720},
doi = {10.1002/JCC.20720},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WroblewskaS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WuWS07,
author = {Zhijian Wu and
M. Y. Wang and
Zhong{-}Min Su},
title = {Electronic structures and chemical bonding in diatomic ScX to ZnX
{(X} = S, Se, Te)},
journal = {J. Comput. Chem.},
volume = {28},
number = {3},
pages = {703--714},
year = {2007},
url = {https://doi.org/10.1002/jcc.20603},
doi = {10.1002/JCC.20603},
timestamp = {Tue, 04 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WuWS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WuZXY07,
author = {Anan Wu and
Ying Zhang and
Xin Xu and
Yijing Yan},
title = {Systematic studies on the computation of nuclear magnetic resonance
shielding constants and chemical shifts: The density functional models},
journal = {J. Comput. Chem.},
volume = {28},
number = {15},
pages = {2431--2442},
year = {2007},
url = {https://doi.org/10.1002/jcc.20641},
doi = {10.1002/JCC.20641},
timestamp = {Fri, 03 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WuZXY07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XuLT07,
author = {Zhitao Xu and
Harry H. Luo and
D. Peter Tieleman},
title = {Modifying the {OPLS-AA} force field to improve hydration free energies
for several amino acid side chains using new atomic charges and an
off-plane charge model for aromatic residues},
journal = {J. Comput. Chem.},
volume = {28},
number = {3},
pages = {689--697},
year = {2007},
url = {https://doi.org/10.1002/jcc.20560},
doi = {10.1002/JCC.20560},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/XuLT07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YamabeTY07,
author = {Shinichi Yamabe and
Noriko Tsuchida and
Shoko Yamazaki},
title = {Theoretical study of the role of solvent H\({}_{\mbox{2}}\)O in neopentyl
and pinacol rearrangements},
journal = {J. Comput. Chem.},
volume = {28},
number = {9},
pages = {1561--1571},
year = {2007},
url = {https://doi.org/10.1002/jcc.20690},
doi = {10.1002/JCC.20690},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YamabeTY07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YangCS07,
author = {Xiaoli Yang and
Wensheng Cai and
Xueguang Shao},
title = {A dynamic lattice searching method with constructed core for optimization
of large lennard-jones clusters},
journal = {J. Comput. Chem.},
volume = {28},
number = {8},
pages = {1427--1433},
year = {2007},
url = {https://doi.org/10.1002/jcc.20668},
doi = {10.1002/JCC.20668},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YangCS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YangXCXSWZ07,
author = {Sheng{-}Yong Yang and
Ming{-}Li Xiang and
Li{-}Juan Chen and
Guo{-}Bin Xie and
Bing Shi and
Yu{-}Quan Wei and
Tom Ziegler},
title = {Free energy profiles for monomer capture in Grubbs- and SHOP-type
olefin polymerization catalysts: {A} constraint \emph{ab initio} molecular
dynamics study},
journal = {J. Comput. Chem.},
volume = {28},
number = {2},
pages = {513--518},
year = {2007},
url = {https://doi.org/10.1002/jcc.20572},
doi = {10.1002/JCC.20572},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YangXCXSWZ07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YanoverFS07,
author = {Chen Yanover and
Menachem Fromer and
Julia M. Shifman},
title = {Dead-end elimination for multistate protein design},
journal = {J. Comput. Chem.},
volume = {28},
number = {13},
pages = {2122--2129},
year = {2007},
url = {https://doi.org/10.1002/jcc.20661},
doi = {10.1002/JCC.20661},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YanoverFS07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YoshizawaH07,
author = {Terutaka Yoshizawa and
Masahiko Hada},
title = {Calculations of frequency-dependent molecular magnetizabilities with
quasi-relativistic time-dependent generalized unrestricted Hartree-Fock
method},
journal = {J. Comput. Chem.},
volume = {28},
number = {4},
pages = {740--747},
year = {2007},
url = {https://doi.org/10.1002/jcc.20569},
doi = {10.1002/JCC.20569},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YoshizawaH07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YuYW07,
author = {Xinliang Yu and
Bing Yi and
Xueye Wang},
title = {Prediction of refractive index of vinyl polymers by using density
functional theory},
journal = {J. Comput. Chem.},
volume = {28},
number = {14},
pages = {2336--2341},
year = {2007},
url = {https://doi.org/10.1002/jcc.20752},
doi = {10.1002/JCC.20752},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YuYW07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YukiTHINH07,
author = {Hitomi Yuki and
Yoshikazu Tanaka and
Masayuki Hata and
Hidenori Ishikawa and
Saburo Neya and
Tyuji Hoshino},
title = {Implementation of pi-pi interactions in molecular dynamics simulation},
journal = {J. Comput. Chem.},
volume = {28},
number = {6},
pages = {1091--1099},
year = {2007},
url = {https://doi.org/10.1002/jcc.20557},
doi = {10.1002/JCC.20557},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YukiTHINH07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZanasiPL07,
author = {Riccardo Zanasi and
Stefano Pelloni and
Paolo Lazzeretti},
title = {Chiral discrimination via nuclear magnetic shielding polarisabilities
from {NMR} spectroscopy: Theoretical study of (\emph{R}\({}_{\mbox{a}}\))-1,
3-dimethylallene, (2\emph{R})-2-methyloxirane, and (2\emph{R})-\emph{N}-methyloxaziridine},
journal = {J. Comput. Chem.},
volume = {28},
number = {13},
pages = {2159--2163},
year = {2007},
url = {https://doi.org/10.1002/jcc.20708},
doi = {10.1002/JCC.20708},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZanasiPL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZengJMMK07,
author = {Tao Zeng and
Z. Jamshidi and
Hirotoshi Mori and
Eisaku Miyoshi and
Mariusz Klobukowski},
title = {Electron affinities of heavier phosphoryl and thiophosphoryl halides
APX\({}_{\mbox{3}}\) {(A} = O, {S} and {X} = Br, {I)}},
journal = {J. Comput. Chem.},
volume = {28},
number = {12},
pages = {2027--2033},
year = {2007},
url = {https://doi.org/10.1002/jcc.20726},
doi = {10.1002/JCC.20726},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ZengJMMK07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangLY07,
author = {Xizhen Zhang and
Jiawei Luo and
Li Yang},
title = {New invariant of {DNA} sequence based on 3DD-curves and its application
on phylogeny},
journal = {J. Comput. Chem.},
volume = {28},
number = {14},
pages = {2342--2346},
year = {2007},
url = {https://doi.org/10.1002/jcc.20760},
doi = {10.1002/JCC.20760},
timestamp = {Mon, 21 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ZhangLY07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangZSLPYLL07,
author = {Guiling Zhang and
Hui Zhang and
Miao Sun and
Yanhong Liu and
Xiaohong Pang and
Xiaoyang Yu and
Bo Liu and
Ze{-}Sheng Li},
title = {Substitution effect on the geometry and electronic structure of the
ferrocene},
journal = {J. Comput. Chem.},
volume = {28},
number = {14},
pages = {2260--2274},
year = {2007},
url = {https://doi.org/10.1002/jcc.20629},
doi = {10.1002/JCC.20629},
timestamp = {Wed, 22 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ZhangZSLPYLL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangZWLYL07,
author = {Hui Zhang and
Guiling Zhang and
Li Wang and
Bo Liu and
Xiaoyang Yu and
Ze{-}Sheng Li},
title = {Theoretical study on the Br + CH\({}_{\mbox{3}}\)SCH\({}_{\mbox{3}}\)
reaction},
journal = {J. Comput. Chem.},
volume = {28},
number = {7},
pages = {1153--1159},
year = {2007},
url = {https://doi.org/10.1002/jcc.20646},
doi = {10.1002/JCC.20646},
timestamp = {Wed, 22 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ZhangZWLYL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangZY07,
author = {Tian Zhang and
Haoping Zheng and
Shu Yan},
title = {Equivalent potential of water molecules for electronic structure of
glutamic acid},
journal = {J. Comput. Chem.},
volume = {28},
number = {11},
pages = {1848--1857},
year = {2007},
url = {https://doi.org/10.1002/jcc.20711},
doi = {10.1002/JCC.20711},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangZY07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhaoKZYF07,
author = {Yan{-}Li Zhao and
Wei Kan and
Hua Zhong and
Haitao Yu and
Hong{-}Gang Fu},
title = {Combined DFT, QCISD(T), and {G2} mechanism investigation for the reactions
of carbon monophosphide {CP} with unsaturated hydrocarbons allene
CH\({}_{\mbox{2}}\)CCH\({}_{\mbox{2}}\) and methylacetylene CH\({}_{\mbox{3}}\)CCH},
journal = {J. Comput. Chem.},
volume = {28},
number = {7},
pages = {1221--1233},
year = {2007},
url = {https://doi.org/10.1002/jcc.20611},
doi = {10.1002/JCC.20611},
timestamp = {Wed, 24 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhaoKZYF07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhengAT07,
author = {Jingjing Zheng and
Ahmet Altun and
Walter Thiel},
title = {Common system setup for the entire catalytic cycle of cytochrome P450\({}_{\mbox{cam}}\)
in quantum mechanical/molecular mechanical studies},
journal = {J. Comput. Chem.},
volume = {28},
number = {13},
pages = {2147--2158},
year = {2007},
url = {https://doi.org/10.1002/jcc.20701},
doi = {10.1002/JCC.20701},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhengAT07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhouNLL07,
author = {Congyi Zhou and
Changming Nie and
Shan Li and
Zhonghai Li},
title = {A novel semi-empirical topological descriptor \emph{Nt} and the application
to study on {QSPR/QSAR}},
journal = {J. Comput. Chem.},
volume = {28},
number = {15},
pages = {2413--2423},
year = {2007},
url = {https://doi.org/10.1002/jcc.20540},
doi = {10.1002/JCC.20540},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhouNLL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhuA07,
author = {Fangqiang Zhu and
Dimitris K. Agrafiotis},
title = {Self-organizing superimposition algorithm for conformational sampling},
journal = {J. Comput. Chem.},
volume = {28},
number = {7},
pages = {1234--1239},
year = {2007},
url = {https://doi.org/10.1002/jcc.20622},
doi = {10.1002/JCC.20622},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhuA07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhuGZX07,
author = {Yuanqiang Zhu and
Yong Guo and
Lidong Zhang and
Daiqian Xie},
title = {A computational investigation on the sequential rearrangement mechanism
of 2-allyl-2, 4, 5-hexatrienaldehyde involving [1, 5]-hydrogen migration
and 8pi-electrocyclization},
journal = {J. Comput. Chem.},
volume = {28},
number = {13},
pages = {2164--2169},
year = {2007},
url = {https://doi.org/10.1002/jcc.20714},
doi = {10.1002/JCC.20714},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhuGZX07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZouL07,
author = {Wenli Zou and
Wenjian Liu},
title = {Theoretical study on the low-lying electronic states of NiH and NiAt},
journal = {J. Comput. Chem.},
volume = {28},
number = {14},
pages = {2286--2298},
year = {2007},
url = {https://doi.org/10.1002/jcc.20742},
doi = {10.1002/JCC.20742},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZouL07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZubarevB07,
author = {Dmitry Yu. Zubarev and
Alexander I. Boldyrev},
title = {Comprehensive analysis of chemical bonding in boron clusters},
journal = {J. Comput. Chem.},
volume = {28},
number = {1},
pages = {251--268},
year = {2007},
url = {https://doi.org/10.1002/jcc.20518},
doi = {10.1002/JCC.20518},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZubarevB07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZwierSK07,
author = {Matthew C. Zwier and
Justin M. Shorb and
Brent P. Krueger},
title = {Hybrid molecular dynamics-quantum mechanics simulations of solute
spectral properties in the condensed phase: Evaluation of simulation
parameters},
journal = {J. Comput. Chem.},
volume = {28},
number = {9},
pages = {1572--1581},
year = {2007},
url = {https://doi.org/10.1002/jcc.20662},
doi = {10.1002/JCC.20662},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZwierSK07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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