Variational calculation of quantum mechanical/molecular mechanical free energy with electronic polarization of solvent

Journal of Chemical Physics

Volumn 136, Issue 13, 2012, Pages

  Nakano, Hiroshi ^a   Yamamoto, Takeshi ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL COSTS; DIFFERENT SOLVENTS; DISSOCIATION REACTIONS; ELECTRONIC POLARIZATION; FREE-ENERGY CALCULATIONS; MEAN FIELD APPROXIMATION; MEAN-FIELD; NONAQUEOUS SOLUTIONS; NUMERICAL TESTS; PARAMETRIZATIONS; POLARIZABLE MODEL; POLARIZATION EFFECT; POTENTIAL OF MEAN FORCE; QM/MM CALCULATIONS; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; SELF-CONSISTENT MEAN-FIELD; SOLVENT MODEL; VARIATIONAL CALCULATION; VARIATIONAL PRINCIPLES; WATER MODELS;

ACETONE; MOLECULAR MODELING; POLARIZATION; SOLVENTS; VARIATIONAL TECHNIQUES;

FREE ENERGY;

SOLVENT;

ARTICLE; CHEMISTRY; ELECTRON; QUANTUM THEORY; THERMODYNAMICS;

ELECTRONS; QUANTUM THEORY; SOLVENTS; THERMODYNAMICS;

EID: 84861708450     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3699234     Document Type: Article

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