Molecular density functional theory: Application to solvation and electron-transfer thermodynamics in polar solvents

Journal of Physical Chemistry B

Volumn 116, Issue 8, 2012, Pages 2504-2512

  Borgis, Daniel ^a   Gendre, Lionel ^b   Ramirez, Rosa ^b  

^a ECOLE NORMALE SUPÉRIEURE   (France)

^b UNIVERSITÉ D EVRY VAL D ESSONNE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONITRILE; FREE ENERGY; MOLECULAR DYNAMICS; PHOTOCHEMICAL REACTIONS; SOLVATION; THERMODYNAMICS; THREE DIMENSIONAL;

CUBIC GRIDS; DIRECT CORRELATION FUNCTIONS; DIRECT MOLECULAR DYNAMICS; ELECTRON-TRANSFER; ELECTRON-TRANSFER REACTIONS; FLUID APPROXIMATION; FREE ENERGY DENSITY; FUNCTIONAL MINIMIZATION; GAUSS-LEGENDRE; MD SIMULATION; MICROSCOPIC STRUCTURES; MOLECULAR DENSITY; MOLECULAR FORCE FIELD; MOLECULAR LEVELS; MOLECULAR SOLVATION; ORNSTEIN-ZERNIKE EQUATIONS; PAIR DISTRIBUTION FUNCTIONS; POLAR APROTIC SOLVENT; POLAR SOLVENTS; PURE SOLVENTS; REACTION FREE ENERGY; REORGANIZATION ENERGIES; SOLVATION FREE ENERGIES; SOLVATION PROPERTIES; THERMODYNAMIC INTEGRATION;

SOLVENTS;

EID: 84857700336     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp210817s     Document Type: Article

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