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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 97, 1999 - Issue 10
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Original Articles

A new method for deriving atomic charges and dipoles for n, -alkanes: investigation of transferability and geometry dependence

J. DELHOMMELLE Laboratoire de Chimie Théorique, DSM/DRECAM/SPAM, CEA-CE Saclay, Gif-sur-yvette, F-91191, France; Department of Physical Chemistry, Laboratoire de Chimie-Physique des Matériaux Amorphes, Université de Paris-Sud, UMR 8611, Bat. 490, Orsay Cedex, F-91405, France
,
G. GRANUCCI Laboratoire de Chimie Théorique, DSM/DRECAM/SPAM, CEA-CE Saclay, Gif-sur-yvette, F-91191, France
,
V. BRENNER Laboratoire de Chimie Théorique, DSM/DRECAM/SPAM, CEA-CE Saclay, Gif-sur-yvette, F-91191, France
,
P. MILLIÉ Laboratoire de Chimie Théorique, DSM/DRECAM/SPAM, CEA-CE Saclay, Gif-sur-yvette, F-91191, France
,
A. BOUTIN Department of Physical Chemistry, Laboratoire de Chimie-Physique des Matériaux Amorphes, Université de Paris-Sud, UMR 8611, Bat. 490, Orsay Cedex, F-91405, France
&
A. H. FUCHS Department of Physical Chemistry, Laboratoire de Chimie-Physique des Matériaux Amorphes, Université de Paris-Sud, UMR 8611, Bat. 490, Orsay Cedex, F-91405, France
Pages 1117-1128 | Received 13 May 1999, Accepted 07 Jul 1999, Published online: 01 Sep 2009

Citations (12)

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JÉRÔME DELHOMMELLE, PHILIPPE MILLIÉ & ALAINH. FUCHS. (2000) On the role of the definition of potential models in Gibbs ensemble phase equilibria simulations of the H2S-pentane mixture. Molecular Physics 98:22, pages 1895-1905.
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Articles from other publishers (11)

Xiuqin Dong, Xiaoxiao Guan, Yuan Jiang, Jing Ma & Minhua Zhang. (2015) Extension of the TraPPE-UA force field to the simulation of vapor–liquid phase equilibria of vinyl acetate system. Journal of Molecular Liquids 209, pages 520-525.
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Vincent Gerbaud & Xavier Joulia. 2006. Computer Aided Process and Product Engineering. Computer Aided Process and Product Engineering 107 135 .
Stephen Lee, Abhijit Basu Mallik & Daniel C. Fredrickson. (2003) Dipolar−Dipolar Interactions and the Crystal Packing of Nitriles, Ketones, Aldehdyes, and C( sp 2 )−F Groups . Crystal Growth & Design 4:2, pages 279-290.
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J.R. Fried & N. Hu. (2003) The molecular basis of CO2 interaction with polymers containing fluorinated groups: computational chemistry of model compounds and molecular simulation of poly[bis(2,2,2-trifluoroethoxy)phosphazene]. Polymer 44:15, pages 4363-4372.
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Kim Palmo, Berit Mannfors & Samuel Krimm. (2003) Balanced charge treatment of intramolecular electrostatic interactions in molecular mechanics energy functions. Chemical Physics Letters 369:3-4, pages 367-373.
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Jacco Van de Streek, Paul Verwer, Piet Bennema & Elias Vlieg. (2001) On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n ‐alkanes . Journal of Computational Chemistry 23:3, pages 365-370.
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B. Mannfors, N. G. Mirkin, K. Palmo & S. Krimm. (2001) A polarizable electrostatic model of the N‐methylacetamide dimer. Journal of Computational Chemistry 22:16, pages 1933-1943.
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Elizabeth M. Nolan & R. G. Linck. (2001) An Exploration of Long Range Electronic Effects in Substituted Alkanes. The Journal of Physical Chemistry A 105:30, pages 7297-7307.
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B. Mannfors, K. Palmo & S. Krimm. (2000) A new electrostatic model for molecular mechanics force fields. Journal of Molecular Structure 556:1-3, pages 1-21.
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JÉrÔme Delhommelle, Philippe MilliÉ, Alain. (2000) On the role of the definition of potential models in Gibbs ensemble phase equilibria simulations of the H 2 S-pentane mixture. Molecular Physics 98:22, pages 1895-1905.
Crossref
J. Delhommelle, C. Tschirwitz, P. Ungerer, G. Granucci, P. Millié, D. Pattou & A. H. Fuchs. (2000) Derivation of an Optimized Potential Model for Phase Equilibria (OPPE) for Sulfides and Thiols. The Journal of Physical Chemistry B 104:19, pages 4745-4753.
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