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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 35, 1978 - Issue 3
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Original Articles

Solvation of large dipoles

I. A molecular dynamics study

M. Neumann I. Physikalisches Institut, Universität Wien, Strudelhofgasse 4, A-1090, Wien
,
F.J. Vesely I. Physikalisches Institut, Universität Wien, Strudelhofgasse 4, A-1090, Wien
,
O. Steinhauser Institut für Theoretische Chemie und Strahlenchemie, Universität Wien, Währingerstraße 17, A-1090, Wien
&
P. Schuster Institut für Theoretische Chemie und Strahlenchemie, Universität Wien, Währingerstraße 17, A-1090, Wien
Pages 841-855 | Received 09 Aug 1977, Published online: 22 Aug 2006

Citations (21)

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Read on this site (3)

M. Neumann & O. Steinhauser. (1980) The influence of boundary conditions used in machine simulations on the structure of polar systems. Molecular Physics 39:2, pages 437-454.
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O. Steinhauser & M. Neumann. (1979) Structure of liquid carbon disulphide: a molecular dynamics study. Molecular Physics 37:6, pages 1921-1939.
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M. Neumann, F.J. Vesely, O. Steinhauser & P. Schuster. (1979) Solvation of large dipoles. Molecular Physics 37:6, pages 1725-1743.
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Articles from other publishers (18)

Nandun M. Thellamurege, Dejun Si, Fengchao Cui & Hui Li. (2014) Quantum mechanical/molecular mechanical/continuum style solvation model: Second order Møller-Plesset perturbation theory. The Journal of Chemical Physics 140:17, pages 174115.
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Nandun M. Thellamurege, Dejun Si, Fengchao Cui, Hongbo Zhu, Rui Lai & Hui Li. (2013) QuanPol: A full spectrum and seamless QM/MM program. Journal of Computational Chemistry 34:32, pages 2816-2833.
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Nandun M. Thellamurege, Fengchao Cui & Hui Li. (2013) Quantum mechanical/molecular mechanical/continuum style solvation model: Time-dependent density functional theory. The Journal of Chemical Physics 139:8.
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Hui Li. (2011) Analytic Energy Gradient in Combined Second-Order Møller–Plesset Perturbation Theory and Polarizable Force Field Calculation. The Journal of Physical Chemistry A 115:42, pages 11824-11831.
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Dejun Si & Hui Li. (2010) Analytic energy gradient in combined time-dependent density functional theory and polarizable force field calculation. The Journal of Chemical Physics 133:14.
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Hui Li. (2009) Quantum mechanical/molecular mechanical/continuum style solvation model: Linear response theory, variational treatment, and nuclear gradients. The Journal of Chemical Physics 131:18.
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G. Neumayr, C. Schröder & O. Steinhauser. (2009) Relaxation of Voronoi shells in hydrated molecular ionic liquids. The Journal of Chemical Physics 131:17.
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Hui Li & Mark S. Gordon. (2007) Polarization energy gradients in combined quantum mechanics, effective fragment potential, and polarizable continuum model calculations. The Journal of Chemical Physics 126:12.
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Norah E. Shemetulskis & Roger F. Loring. (1991) Electronic absorption spectra in a polar fluid: Theory and simulation. The Journal of Chemical Physics 95:7, pages 4756-4764.
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D. Levesque, J. J. Weis & J. P. Hansen. 1987. Applications of the Monte Carlo Method in Statistical Physics. Applications of the Monte Carlo Method in Statistical Physics 37 91 .
Omar A. Karim & J.Andrew McCammon. (1986) Rate constants for ion pair formation and dissociation in water. Chemical Physics Letters 132:3, pages 219-224.
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K.E. Gubbins. (1985) Theory and computer simulation studies of liquid mixtures. Fluid Phase Equilibria 20, pages 1-25.
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D. Levesque, J. J. Weis & J. P. Hansen. 1984. Applications of the Monte Carlo Method in Statistical Physics. Applications of the Monte Carlo Method in Statistical Physics 37 91 .
Keith E. Gubbins. (1983) Equations of state - new theories. Fluid Phase Equilibria 13, pages 35-57.
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A.W. CastlemanJr.Jr., P.M. Holland & R.G. Keesee. (1982) Ion association processes and ion clustering: Elucidating transitions from the gaseous to the condensed phase. Radiation Physics and Chemistry (1977) 20:1, pages 57-74.
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I. Lukovitz, A. Karpfen, H. Lischka & P. Schuster. (1979) Ab initio LCMO studies on the hydration of formate ion. Chemical Physics Letters 63:1, pages 151-154.
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. (2010) Theoretische Chemie 1978. Nachrichten aus Chemie, Technik und Laboratorium 27:2, pages 72-75.
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D. Levesque, J. J. Weis & J. P. Hansen. 1979. Monte Carlo Methods in Statistical Physics. Monte Carlo Methods in Statistical Physics 47 120 .

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