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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 104, 2006 - Issue 22-24: Seventh Liblice Conference on the Statistical Mechanics of Liquids
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Original Articles

Vapor–liquid equilibria of water from first principles: comparison of density functionals and basis sets

M. J. McGrath Departments of Chemistry and of Chemical Engineering and Material Science, University of Minnesota, 207 Pleasant St. SE, Minneapolis, Minnesota 55455, USA
,
J. I. Siepmann Departments of Chemistry and of Chemical Engineering and Material Science, University of Minnesota, 207 Pleasant St. SE, Minneapolis, Minnesota 55455, USACorrespondence[email protected]
,
I.-F. W. Kuo Chemistry and Materials Science Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA
&
C. J. Mundy Chemistry and Materials Science Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA
Pages 3619-3626 | Received 05 Aug 2006, Accepted 15 Sep 2006, Published online: 04 Dec 2010

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Arindam Bankura, Biswajit Santra, Robert A. DiStasio$suffix/text()$suffix/text(), Charles W. Swartz, Michael L. Klein & Xifan Wu. (2015) A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory. Molecular Physics 113:17-18, pages 2842-2854.
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Biswajit Santra, Robert A. DiStasio$suffix/text()$suffix/text(), Fausto Martelli & Roberto Car. (2015) Local structure analysis in ab initio liquid water. Molecular Physics 113:17-18, pages 2829-2841.
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Olga Lobanova, Carlos Avendaño, Thomas Lafitte, Erich A. Müller & George Jackson. (2015) SAFT-γ force field for the simulation of molecular fluids: 4. A single-site coarse-grained model of water applicable over a wide temperature range. Molecular Physics 113:9-10, pages 1228-1249.
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M. J. McGrath, J. I. Siepmann, I.-F. W. Kuo & C. J. Mundy. (2007) Spatial correlation of dipole fluctuations in liquid water. Molecular Physics 105:10, pages 1411-1417.
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Gary N. I. Clark, Andrew J. Haslam, Amparo Galindo & George Jackson. (2006) Developing optimal Wertheim-like models of water for use in Statistical Associating Fluid Theory (SAFT) and related approaches. Molecular Physics 104:22-24, pages 3561-3581.
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