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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 63, 1988 - Issue 4
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Original Articles

Monte Carlo simulations of liquid acetonitrile with a three-site model

William L. Jorgensen Department of Chemistry, Purdue University, West Lafayette, Indiana, 47907, U.S.A.
&
James M. Briggs Department of Chemistry, Purdue University, West Lafayette, Indiana, 47907, U.S.A.
Pages 547-558 | Received 15 Jul 1987, Accepted 22 Sep 1987, Published online: 26 Oct 2007

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Alessandro Cembran & Jiali Gao. (2006) Excited state intramolecular proton transfer in 1-(trifluoroacetylamino)naphthaquinone: a CASPT2//CASSCF computational study. Molecular Physics 104:5-7, pages 943-955.
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P. J. Gee & W. F. van Gunsteren. (2006) Acetonitrile revisited: a molecular dynamics study of the liquid phase. Molecular Physics 104:3, pages 477-483.
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Xiaobing Feng & Brian B. Laird . (2005) A 6-site force field for succinonitrile. Molecular Physics 103:20, pages 2795-2801.
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Ivo Nezbeda . (2005) Towards a unified view of fluids. Molecular Physics 103:1, pages 59-76.
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E. Guàrdia, R. Pinzón, J. Casulleras, M. Orozco & F.J. Luque. (2001) Comparison of Different Three-site Interaction Potentials for Liquid Acetonitrile. Molecular Simulation 26:4, pages 287-306.
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JOHANNES RICHARDI, PASCALH. FRIES & HARTMUT KRIENKE. (1999) Influence of the intermolecular electrostatic potential on properties of polar polarizable aprotic solvents. Molecular Physics 96:9, pages 1411-1422.
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ENRIQUEM. CABALEIRO-LAGO & MIGUELA. RÍOS. (1999) Intermolecular potential for acetonitrile based on ab initio calculations. Molecular Physics 96:3, pages 309-321.
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Dan Bergman & Aatto Laaksonen. (1998) Angularly Resolved Density Distributions–A Starting Point for Analysis of Liquid Structure. Molecular Simulation 20:4, pages 245-264.
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By PASCAL H. FRIES. (1997) Dielectric and structural results for liquid acetonitrile, acetone and chloroform from the hypernetted chain molecular integral equation. Molecular Physics 90:5, pages 841-854.
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By M. HLOUCHA and U. K. DEITERS. (1997) Monte Carlo simulations of acetonitrile with an anisotropic polarizable molecular model. Molecular Physics 90:4, pages 593-598.
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T. Radnai, I. Bakó, P. Jedlovszky & G. Pálinkás. (1996) Local Order in Some Aprotic Dipolar Liquids. Molecular Simulation 16:4-6, pages 345-358.
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P. Jedlovszky & G. Pálinkás. (1995) Monte Carlo simulation of liquid acetone with a polarizable molecular model. Molecular Physics 84:2, pages 217-233.
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Michael Odelius & Aatto Laaksonen. (1994) Molecular dynamics simulations of quadrupolar relaxation of 131Xe in carbon tetrachloride, acetonitrile, and methanol. Molecular Physics 82:3, pages 487-501.
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T. Ohba & S. Ikawa. (1991) Molecular dynamics study of local structure and reorientational dynamics in liquid acetonitrile. Molecular Physics 73:5, pages 999-1010.
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