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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 96, 1999 - Issue 7
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Original Articles

Molecular dynamics simulation of liquid CCl4 with a new polarizable potential model

JEAN-CHRISTOPHE SOETENS Institut für Theoretische Chemie, Heinrich-Heine Universität Düsseldorf, Universitätsstraße 1, D-40225, Düsseldorf, Germany
,
GEORG JANSEN Institut für Theoretische Chemie, Heinrich-Heine Universität Düsseldorf, Universitätsstraße 1, D-40225, Düsseldorf, Germany
&
CLAUDE MILLOT Laboratoire de Chimie théorique, UMR CNRS——Université Henri-Poincaré—Nancy I n° 7565, Boulevard des Aiguillettes, BP 239, 54506, Vandoeuvre-lès-Nancy Cedex, France
Pages 1003-1012 | Received 31 Jul 1998, Accepted 28 Sep 1998, Published online: 01 Sep 2009

Citations (26)

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Anna-Pitschna E. Kunz, Andreas P. Eichenberger & Wilfred F. van Gunsteren. (2011) A simple, efficient polarizable molecular model for liquid carbon tetrachloride. Molecular Physics 109:3, pages 365-372.
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Articles from other publishers (25)

Martina Požar, Ivo Jukić & Bernarda Lovrinčević. (2020) Thermodynamic, structural and dynamic properties of selected non-associative neat liquids. Journal of Physics: Condensed Matter 32:40, pages 405101.
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Marcelo Hidalgo Cardenuto, Frédéric Castet & Benoît Champagne. (2016) Investigating the first hyperpolarizability of liquid carbon tetrachloride. RSC Advances 6:101, pages 99558-99563.
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Szilvia Pothoczki, László Temleitner & László Pusztai. (2015) Structure of Neat Liquids Consisting of (Perfect and Nearly) Tetrahedral Molecules. Chemical Reviews 115:24, pages 13308-13361.
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Emmerich Wilhelm. (2014) Chemical Thermodynamics: A Journey of Many Vistas. Journal of Solution Chemistry 43:3, pages 525-576.
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Sergei Y. Ponomarev & George A. Kaminski. (2011) Polarizable Simulations with Second-Order Interaction Model (POSSIM) Force Field: Developing Parameters for Alanine Peptides and Protein Backbone. Journal of Chemical Theory and Computation 7:5, pages 1415-1427.
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Arvin Huang-Te Li, Shou-Cheng Huang & Sheng D. Chao. (2010) Molecular dynamics simulation of liquid carbon tetrachloride using ab initio force field . The Journal of Chemical Physics 132:2.
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Sz. Pothoczki & L. Pusztai. (2009) Molecular liquid TiCl4 and VCl4: Two substances, one structure?. Journal of Molecular Liquids 145:1, pages 38-40.
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Naga Rajesh Tummala & Alberto Striolo. (2008) Hydrogen-Bond Dynamics for Water Confined in Carbon Tetrachloride−Acetone Mixtures. The Journal of Physical Chemistry B 112:34, pages 10675-10683.
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Sriprajak Krongsuk, Teerakiat Kerdcharoen, Michael Kiselev & Supot Hannongbua. (2006) Solvation structures of the 18-crown-6 in carbon tetrachloride as studied by Monte-Carlo simulation based on ab initio potential models. Chemical Physics 324:2-3, pages 447-454.
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Riina Mahlanen, Jukka-Pekka Jalkanen & Tapani A. Pakkanen. (2005) Potential energy surfaces of CF4, CCl4 and CBr4 dimers. Chemical Physics 313:1-3, pages 271-277.
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Sergio Madurga & Eudald Vilaseca. (2004) Solvent Effect on the Conformational Equilibrium of 1,2-Dichloroethane in Water. The Role of Solute Polarization. The Journal of Physical Chemistry A 108:40, pages 8439-8447.
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Philippe A. Bopp, Jörn B. Buhn & Manfred J. Hampe. 2000. Ullmann's Encyclopedia of Industrial Chemistry. Ullmann's Encyclopedia of Industrial Chemistry.
S. Y. Liem, P. L. A. Popelier & M. Leslie. (2004) Simulation of liquid water using a high-rank quantum topological electrostatic potential. International Journal of Quantum Chemistry 99:5, pages 685-694.
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Jianxin Chen, Jaehun Park & Robin M. Hochstrasser. (2003) Nonlinear-Infrared Responses of the N−H Mode of Pyrrole in Carbon Tetrachloride by Heterodyned and Stimulated Echoes. The Journal of Physical Chemistry A 107:49, pages 10660-10666.
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Hajime Torii. (2003) The role of atomic quadrupoles in intermolecular electrostatic interactions of polar and nonpolar molecules. The Journal of Chemical Physics 119:4, pages 2192-2198.
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George A. Kaminski, Richard A. Friesner & Ruhong Zhou. (2003) A computationally inexpensive modification of the point dipole electrostatic polarization model for molecular simulations. Journal of Computational Chemistry 24:3, pages 267-276.
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George A. Kaminski, Harry A. Stern, B. J. Berne, Richard A. Friesner, Yixiang X. Cao, Robert B. Murphy, Ruhong Zhou & Thomas A. Halgren. (2002) Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests. Journal of Computational Chemistry 23:16, pages 1515-1531.
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Jadran Vrabec, Jürgen Stoll & Hans Hasse. (2001) A Set of Molecular Models for Symmetric Quadrupolar Fluids. The Journal of Physical Chemistry B 105:48, pages 12126-12133.
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Manho Lim & Robin M. Hochstrasser. (2001) Unusual vibrational dynamics of the acetic acid dimer. The Journal of Chemical Physics 115:16, pages 7629-7643.
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M. in het Panhuis, P. L. A. Popelier, R. W. Munn & J. G. Ángyán. (2001) Distributed polarizability of the water dimer: Field-induced charge transfer along the hydrogen bond. The Journal of Chemical Physics 114:18, pages 7951-7961.
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Pál Jóvári, György Mészáros, László Pusztai & Erzsébet Sváb. (2001) The structure of liquid tetrachlorides CCl4, SiCl4, GeCl4, TiCl4, VCl4, and SnCl4. The Journal of Chemical Physics 114:18, pages 8082-8090.
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Estanis Llanta & Rossend Rey. (2001) Collision-induced absorption in liquid carbon tetrachloride. Chemical Physics Letters 340:1-2, pages 173-178.
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Richard L. Rowley, Yan Yang & Tapani A. Pakkanen. (2001) Determination of an ethane intermolecular potential model for use in molecular simulations from ab initio calculations . The Journal of Chemical Physics 114:14, pages 6058-6067.
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Stanley I. Sandler, Amadeu K. Sum & Shiang-Tai Lin. 2001. Advances in Chemical Engineering Volume 28. Advances in Chemical Engineering Volume 28 313 351 .
R. Rey, L. C. Pardo, E. Llanta, K. Ando, D. O. López, J. Ll. Tamarit & M. Barrio. (2000) X-ray and molecular dynamics study of liquid structure in pure methylchloromethane compounds ((CH3)4−nCCln). The Journal of Chemical Physics 112:17, pages 7505-7517.
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