Molecular density functional theory of solvation: From polar solvents to water

Journal of Chemical Physics

Volumn 134, Issue 19, 2011, Pages

  Zhao, Shuangliang ^a,c   Ramirez, Rosa ^b   Vuilleumier, Rodolphe ^a   Borgis, Daniel ^a,b  

^a ECOLE NORMALE SUPÉRIEURE   (France)

^b UNIVERSITÉ D EVRY VAL D ESSONNE   (France)

^c University of California Riverside   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANGULAR DISTRIBUTION; COMPUTATION THEORY; DISTRIBUTION FUNCTIONS; FREE ENERGY; HYDRATION; INTEGRAL EQUATIONS; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; ORGANIC SOLVENTS; SOLVATION;

DIRECT CORRELATION FUNCTIONS; DIRECT MOLECULAR DYNAMICS; ORNSTEIN-ZERNIKE EQUATIONS; PAIR DISTRIBUTION FUNCTIONS; POSITION AND ORIENTATIONS; THERMODYNAMIC INTEGRATION; THREE-BODY CORRELATIONS; TWO-BODY CORRELATIONS;

DENSITY FUNCTIONAL THEORY;

ACETONITRILE; ACETONITRILE DERIVATIVE; ION; SOLVENT; WATER;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; HYDROGEN BOND; METHODOLOGY; PHYSICAL CHEMISTRY; SOLUTION AND SOLUBILITY; THERMODYNAMICS;

ACETONITRILES; ALGORITHMS; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; HYDROGEN BONDING; IONS; MODELS, CHEMICAL; SOLUTIONS; SOLVENTS; THERMODYNAMICS; WATER;

EID: 79957617663     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3589142     Document Type: Article

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