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Molecular Simulation Volume 37, 2011 - Issue 1
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Original Articles

DL_POLY_2 adaptations for solvation studies

P.-A. Cazade Institut pluridisciplinaire de recherche sur l'environnement et les matériaux, UMR 5254 du C.N.R.S. et de l'Université de Pau et des pays de l'Adour, Avenue Pierre Angot, 64053, Pau Cedex, France
,
P. Bordat Institut pluridisciplinaire de recherche sur l'environnement et les matériaux, UMR 5254 du C.N.R.S. et de l'Université de Pau et des pays de l'Adour, Avenue Pierre Angot, 64053, Pau Cedex, France
,
I. Baraille Institut pluridisciplinaire de recherche sur l'environnement et les matériaux, UMR 5254 du C.N.R.S. et de l'Université de Pau et des pays de l'Adour, Avenue Pierre Angot, 64053, Pau Cedex, France
,
R. Brown Institut pluridisciplinaire de recherche sur l'environnement et les matériaux, UMR 5254 du C.N.R.S. et de l'Université de Pau et des pays de l'Adour, Avenue Pierre Angot, 64053, Pau Cedex, France
,
W. Smith Computational Science and Engineering Department, S.T.F.C. Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, Cheshire, UKCorrespondence[email protected]
&
I.T. Todorov Computational Science and Engineering Department, S.T.F.C. Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, Cheshire, UK
Pages 43-52 | Received 14 Jul 2010, Accepted 18 Aug 2010, Published online: 28 Jan 2011

Citations (8)

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Martin Svoboda, John K. Brennan & Martin Lísal. (2015) Molecular dynamics simulation of carbon dioxide in single-walled carbon nanotubes in the presence of water: structure and diffusion studies. Molecular Physics 113:9-10, pages 1124-1136.
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Articles from other publishers (7)

Noemí Alarcos, Boiko Cohen, Marcin Ziółek & Abderrazzak Douhal. (2017) Photochemistry and Photophysics in Silica-Based Materials: Ultrafast and Single Molecule Spectroscopy Observation. Chemical Reviews 117:22, pages 13639-13720.
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Kaoru Nakajima, Shunto Nakanishi, Martin Lísal & Kenji Kimura. (2016) Surface structure of imidazolium-based ionic liquids: Quantitative comparison between simulations and high-resolution RBS measurements. The Journal of Chemical Physics 144:11.
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Martin Svoboda, Alexandr Malijevský & Martin Lísal. (2015) Wetting properties of molecularly rough surfaces. The Journal of Chemical Physics 143:10.
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Martin Lísal, Zdeněk Chval, Jan Storch & Pavel Izák. (2014) Towards molecular dynamics simulations of chiral room-temperature ionic liquids. Journal of Molecular Liquids 189, pages 85-94.
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Martin Lísal & Pavel Izák. (2013) Molecular dynamics simulations of n-hexane at 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide interface. The Journal of Chemical Physics 139:1.
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P. Bordat, D. Bégué, R. Brown, A. Marbeuf, H. Cardy & I. Baraille. (2011) The IR spectrum of supercritical water: Combined molecular dynamics/quantum mechanics strategy and force field for cluster sampling. International Journal of Quantum Chemistry 112:13, pages 2578-2584.
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Martin Lísal, Zbyšek Posel & Pavel Izák. (2012) Air–liquid interfaces of imidazolium-based [TF2N−] ionic liquids: insight from molecular dynamics simulations. Physical Chemistry Chemical Physics 14:15, pages 5164.
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