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Molecular Simulation, Volume 34 Issue 2 2008

Recent advances in molecular simulation

Journal of the ESCMSE
2008 Impact Factor: 1.325 (2009 Thomson Reuters, Journal Citation Reports)
ISSN: 1029-0435 (electronic) 0892-7022 (paper)
Publication Frequency: 15 issues per year
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Original Articles
Recent advances in molecular simulation
Guest Editorial
Jerome Delhommelle
Page 117
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Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review†
C. Heath Turner;  John K. Brennan;  Martin Lísal;  William R. Smith;  J. Karl Johnson; Keith E. Gubbins
Pages 119 – 146
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Inferring transferable intermolecular potential models
Sinan Ucyigitler;  Mehmet C. Camurdan;  Metin Turkay; J. Richard Elliott
Pages 147 – 154
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Phonon interactions in zeolites mediated by anharmonicity and adsorbed molecules
Chia-Yi Chen; Dmitry I. Kopelevich
Pages 155 – 167
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Molecular dynamics simulation of ion selectivity process in nanopores
Hongmei Liu;  Cynthia J. Jameson; Sohail Murad
Pages 169 – 175
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Estimating the conductivity of a nanoconfined liquid subjected to an experimentally accessible external field
Caroline Desgranges; Jerome Delhommelle
Pages 177 – 181
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The effect of cooperativity on hydrogen bonding interactions in native cellulose Iβ from ab initio molecular dynamics simulations
Xianghong Qian
Pages 183 – 191
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Using elementary reactions to model growth processes of polyaromatic hydrocarbons under pyrolysis conditions of light feedstocks
K. Hemelsoet;  V. Van Speybroeck;  K. M. Van Geem;  G. B. Marin; M. Waroquier
Pages 193 – 199
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Structure and dynamics of Ti–Al–H compounds in Ti-doped NaAlH4
G. K. P. Dathara; D. S. Mainardi
Pages 201 – 210
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Optimisation of the dynamical behaviour of the anisotropic united atom model of branched alkanes: application to the molecular simulation of fuel gasoline
Carlos Nieto-Draghi;  Anthony Bocahut;  Benoît Creton;  Pascal Have;  Aziz Ghoufi;  Aurélie Wender;  Anne Boutin;  Bernard Rousseau; Laurent Normand
Pages 211 – 230
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Comparison of perfluoropolyethers and n-alkanes under shear via nonequilibrium molecular dynamics simulation
B. Jiang;  J. M. Kim;  D. J. Keffer; B. J. Edwards
Pages 231 – 242
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