Assessing the accuracy of approximate treatments of ion hydration based on primitive quasichemical theory

Journal of Chemical Physics

Volumn 132, Issue 23, 2010, Pages

  Roux, Benòt ^a   Yu, Haibo ^a  

^a UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATE TREATMENT; BULK SOLVENTS; CLOSED-FORM EXPRESSION; DIELECTRIC APPROXIMATIONS; DIFFERENT SIZES; ENERGY MINIMA; EXPLICIT SOLVENTS; FREE ENERGY PERTURBATION; FREE ENERGY SIMULATIONS; ION HYDRATION; MANY-BODY; MATHEMATICAL FORMULATION; MEAN-FIELD; MOLECULAR DYNAMICS SIMULATIONS; QUASI-CHEMICAL THEORY; SOLVATION FREE ENERGIES; SOLVATION PROPERTIES; SOLVENT MOLECULES; THERMAL FLUCTUATIONS; VIBRATIONAL ANALYSIS;

COMPUTER SIMULATION; FREE ENERGY; MOLECULAR DYNAMICS; POSITIVE IONS; SOLVATION; STATISTICAL MECHANICS;

SOLVENTS;

ALKALI METAL; ION; SOLVENT; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; ELECTRON; THERMODYNAMICS;

ELECTRONS; IONS; METALS, ALKALI; MODELS, CHEMICAL; SOLVENTS; THERMODYNAMICS; WATER;

EID: 77953819692     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3436632     Document Type: Article

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