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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 36, 1978 - Issue 2
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Original Articles

Long-range dipolar interactions in computer simulations of polar liquids

A.J.C. Ladd Theoretical Chemistry Department, University Chemical Laboratory, Lensfield Road, Cambridge, CB2 1EW, U.K.; Vitreous State Laboratory, Keane Hall, Catholic University of America, Washington, D.C., 20064, U.S.A.
Pages 463-474 | Received 07 Sep 1977, Published online: 30 Aug 2006

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G. Tóth & A. Vrabecz. (2007) Parameterization of Coulomb interaction in three-dimensional periodic systems. Molecular Simulation 33:13, pages 1033-1044.
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Carlos Avendaño & Alejandro Gil-Villegas. (2006) Monte Carlo simulations of primitive models for ionic systems using the Wolf method. Molecular Physics 104:9, pages 1475-1486.
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SERGEYV. LISHCHUK. (2002) Lekner summation of dipolar interaction in quasi-two-dimensional simulations. Molecular Physics 100:24, pages 3789-3793.
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By ALEJANDRO GIL-VILLEGAS & SIMON C. McGROTHER and GEORGE JACKSON. (1997) Reaction-field and Ewald summation methods in Monte Carlo simulations of dipolar liquid crystals. Molecular Physics 92:4, pages 723-734.
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Claude Millot, Jean-Christophe Soetens & MaríliaT. C. Martins Costa. (1997) Static Dielectric Constant of the Polarizable Stockmayer Fluid. Comparison of the Lattice Summation and Reaction Field Methods. Molecular Simulation 18:6, pages 367-383.
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J.A. Barker. (1994) Reaction field, screening, and long-range interactions in simulations of ionic and dipolar systems. Molecular Physics 83:6, pages 1057-1064.
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Berthold Saager, Johann Fischer & Martin Neumann. (1991) Reaction Field Simulations of Monatomic and Diatomic Dipolar Fluids. Molecular Simulation 6:1-3, pages 27-49.
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Martin Neumann. (1987) Dielectric properties and the convergence of multipolar lattice sums. Molecular Physics 60:1, pages 225-235.
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Martin Neumann, Othmar Steinhauser & G. Stuart Pawley. (1984) Consistent calculation of the static and frequency-dependent dielectric constant in computer simulations. Molecular Physics 52:1, pages 97-113.
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Martin Neumann. (1983) Dipole moment fluctuation formulas in computer simulations of polar systems. Molecular Physics 50:4, pages 841-858.
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O. Steinhauser. (1982) Computer simulation of polar liquids the influence of molecular shape. Molecular Physics 46:4, pages 827-837.
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D.J. Adams. (1980) Computer simulation of highly polar liquids: The hard sphere plus point dipole potential. Molecular Physics 40:5, pages 1261-1271.
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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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DavidJ. Adams, EvelineM. Adams & GrahamJ. Hills. (1979) The computer simulation of polar liquids. Molecular Physics 38:2, pages 387-400.
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K. Esselink. (1995) A comparison of algorithms for long-range interactions. Computer Physics Communications 87:3, pages 375-395.
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C. Millot, J. Jadzyn & J.L. Rivail. (1994) Computer simulation of the molecular shape effect on liquid properties of chlorobutanes. Journal of Molecular Liquids 61:1-3, pages 115-131.
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T. J. Morrow & E. R. Smith. (1990) Simulation calculation of dielectric constants: Comparison of methods on an exactly solvable model. Journal of Statistical Physics 61:1-2, pages 187-201.
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Wilfred F. van Gunsteren & Herman J. C. Berendsen. (2003) Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry. Angewandte Chemie International Edition in English 29:9, pages 992-1023.
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Wilfred F. van Gunsteren & Herman J. C. Berendsen. (2006) Moleküldynamik‐Computersimulationen; Methodik, Anwendungen und Perspektiven in der Chemie. Angewandte Chemie 102:9, pages 1020-1055.
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C. Millot & J.L. Rivail. (1989) Molecular dynamics simulation of conformational equilibrium of 1,2-dichloroethane. Journal of Molecular Liquids 43, pages 1-11.
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C. Millot, J.L. Rivail & R. Diguet. (1989) Static dielectric constant density and temperature dependence for the tips model of liquid methyl chloride. Chemical Physics Letters 160:2, pages 228-232.
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B. Cichocki, B. U. Felderhof & K. Hinsen. (1989) Electrostatic interactions in periodic Coulomb and dipolar systems. Physical Review A 39:10, pages 5350-5358.
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Martin Neumann. (1985) The dielectric constant of water. Computer simulations with the MCY potential. The Journal of Chemical Physics 82:12, pages 5663-5672.
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Tariq A. Andrea, William C. Swope & Hans C. Andersen. (1983) The role of long ranged forces in determining the structure and properties of liquid water. The Journal of Chemical Physics 79:9, pages 4576-4584.
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A.A. Kornyshev. (1981) Nonlocal screening of ions in a structurized polar liquid — new aspects of solvent description in electrolyte theory. Electrochimica Acta 26:1, pages 1-20.
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G. Stell, G. N. Patey & J. S. Høye. 1981. Advances in Chemical Physics. Advances in Chemical Physics 183 328 .
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