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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 94, 1998 - Issue 4
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Original Articles

Improving the efficiency of the configurational-bias Monte Carlo algorithm

T. J. H. VLUGT
,
M. G. MARTIN
,
B. SMIT
,
J. I. SIEPMANN
&
R. KRISHNA
Pages 727-733 | Published online: 03 Dec 2010

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Sven Jakobtorweihen , Niels Hansen & Frerich J. Keil. (2005) Molecular simulation of alkene adsorption in zeolites. Molecular Physics 103:4, pages 471-489.
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STYLIANI CONSTA, THIJS J. H. VLUGT, JOCHEM WICHERS HOETH, BEREND SMIT & DAAN FRENKEL. (1999) Recoil growth algorithm for chain molecules with continuous interactions. Molecular Physics 97:12, pages 1243-1254.
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ThijsJ. H. Vlugt. (1999) Efficiency of Parallel CBMC Simulations. Molecular Simulation 23:1, pages 63-78.
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MICHAELD. MACEDONIA & EDWARDJ. MAGINN. (1999) A biased grand canonical Monte Carlo method for simulating adsorption using all-atom and branched united atom models. Molecular Physics 96:9, pages 1375-1390.
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Shawn M. Kathmann, Gregory K. Schenter, Bruce C. Garrett, Bin Chen & J. Ilja Siepmann. (2009) Thermodynamics and Kinetics of Nanoclusters Controlling Gas-to-Particle Nucleation. The Journal of Physical Chemistry C 113:24, pages 10354-10370.
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Artur Meleshyn. (2009) Cetylpyridinium Aggregates at the Montmorillonite− and Muscovite−Water Interfaces: A Monte Carlo Study of Surface Charge Effect. Langmuir 25:11, pages 6250-6259.
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Katie A. Maerzke, Nathan E. Schultz, Richard B. Ross & J. Ilja Siepmann. (2009) TraPPE-UA Force Field for Acrylates and Monte Carlo Simulations for Their Mixtures with Alkanes and Alcohols. The Journal of Physical Chemistry B 113:18, pages 6415-6425.
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Xin S. Zhao, J. Ilja Siepmann, Wei Xu, Y.-H. Kiang, Agam R. Sheth & Sami Karaborni. (2009) Exploring the Formation of Multiple Layer Hydrates for a Complex Pharmaceutical Compound. The Journal of Physical Chemistry B 113:17, pages 5929-5937.
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Kelly E. Anderson, Steven L. Mielke, J. Ilja Siepmann & Donald G. Truhlar. (2009) Bond Angle Distributions of Carbon Dioxide in the Gas, Supercritical, and Solid Phases. The Journal of Physical Chemistry A 113:10, pages 2053-2059.
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Jake L. Rafferty, J.Ilja Siepmann & Mark.R. Schure. (2009) The effects of chain length, embedded polar groups, pressure, and pore shape on structure and retention in reversed-phase liquid chromatography: Molecular-level insights from Monte Carlo simulations. Journal of Chromatography A 1216:12, pages 2320-2331.
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Neeraj Rai, Divesh Bhatt, J. Ilja Siepmann & Laurence E. Fried. (2008) Monte Carlo simulations of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB): Pressure and temperature effects for the solid phase and vapor-liquid phase equilibria. The Journal of Chemical Physics 129:19.
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Jake L. Rafferty, J. Ilja Siepmann & Mark R. Schure. (2008) Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation. Journal of Chromatography A 1204:1, pages 20-27.
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Jake L. Rafferty, J.Ilja Siepmann & Mark R. Schure. (2008) Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation. Journal of Chromatography A 1204:1, pages 11-19.
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Jake L. Rafferty, J. Ilja Siepmann & Mark R. Schure. (2008) Molecular-Level Comparison of Alkylsilane and Polar-Embedded Reversed-Phase Liquid Chromatography Systems. Analytical Chemistry 80:16, pages 6214-6221.
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Andrew S. Paluch, Vincent K. Shen & Jeffrey R. Errington. (2008) Comparing the Use of Gibbs Ensemble and Grand-Canonical Transition-Matrix Monte Carlo Methods to Determine Phase Equilibria. Industrial & Engineering Chemistry Research 47:13, pages 4533-4541.
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Manish S. Kelkar, Jake L. Rafferty, Edward J. Maginn & J. Ilja Siepmann. (2007) Prediction of viscosities and vapor–liquid equilibria for five polyhydric alcohols by molecular simulation. Fluid Phase Equilibria 260:2, pages 218-231.
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Li Sun, J. Ilja Siepmann & Mark R. Schure. (2007) Monte Carlo Simulations of an Isolated n -Octadecane Chain Solvated in Water−Acetonitrile Mixtures . Journal of Chemical Theory and Computation 3:2, pages 350-357.
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Li Sun, J.Ilja Siepmann, Wendy L. Klotz & Mark R. Schure. (2006) Retention in gas–liquid chromatography with a polyethylene oxide stationary phase: Molecular simulation and experiment. Journal of Chromatography A 1126:1-2, pages 373-380.
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Matthew J. McGrath, J. Ilja Siepmann, I-Feng W. Kuo, Christopher J. Mundy, Joost VandeVondele, Michiel Sprik, Jürg Hutter, Fawzi Mohamed, Matthias Krack & Michele Parrinello. (2005) Toward a Monte Carlo program for simulating vapor–liquid phase equilibria from first principles. Computer Physics Communications 169:1-3, pages 289-294.
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Xin S. Zhao, Bin Chen, Sami Karaborni & J. Ilja Siepmann. (2005) Vapor−Liquid and Vapor−Solid Phase Equilibria for United-Atom Benzene Models near Their Triple Points:  The Importance of Quadrupolar Interactions. The Journal of Physical Chemistry B 109:11, pages 5368-5374.
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Ling Zhang & J. Ilja Siepmann. (2004) Pressure Dependence of the Vapor−Liquid−Liquid Phase Behavior in Ternary Mixtures Consisting of n -Alkanes, n -Perfluoroalkanes, and Carbon Dioxide . The Journal of Physical Chemistry B 109:7, pages 2911-2919.
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John M. Stubbs, Jeffrey J. Potoff & J. Ilja Siepmann. (2004) Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes. The Journal of Physical Chemistry B 108:45, pages 17596-17605.
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Ayache Khettar, Seyed E. Jalili, Lawrence J. Dunne, George Manos & Zhimei Du. (2002) Monte-Carlo simulation and mean-field theory interpretation of adsorption preference reversal in isotherms of alkane binary mixtures in zeolites at elevated pressures. Chemical Physics Letters 362:5-6, pages 414-418.
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Bin Chen & J. Ilja Siepmann. (2001) Improving the Efficiency of the Aggregation−Volume−Bias Monte Carlo Algorithm. The Journal of Physical Chemistry B 105:45, pages 11275-11282.
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Bin Chen, J. Ilja Siepmann & Michael L. Klein. (2001) Direct Gibbs Ensemble Monte Carlo Simulations for Solid−Vapor Phase Equilibria:  Applications to Lennard−Jonesium and Carbon Dioxide. The Journal of Physical Chemistry B 105:40, pages 9840-9848.
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