Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions

Journal of Physical Chemistry B

Volumn 113, Issue 18, 2009, Pages 6378-6396

  Marenich, Aleksandr V ^a   Cramer, Christopher J ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CARRIER CONCENTRATION; CONTINUUM MECHANICS; CRYSTAL ATOMIC STRUCTURE; DIMETHYL SULFOXIDE; DISSOCIATION; ELECTRON DENSITY MEASUREMENT; ELECTRONIC STRUCTURE; ELECTRONS; ELECTROSTATICS; FREE ENERGY; INTEGRAL EQUATIONS; MOLECULES; POISSON EQUATION; QUANTUM THEORY; REFRACTIVE INDEX; SOLVATION; SOLVENTS; SURFACE TENSION;

CONTINUUM SOLVATION MODELS; ELECTROSTATIC CALCULATIONS; ELECTROSTATIC CONTRIBUTIONS; INTEGRAL EQUATION FORMALISMS; NONAQUEOUS ORGANIC SOLVENTS; POLARIZABLE CONTINUUM MODEL; SELF-CONSISTENT REACTION FIELDS; SOLVENT ACCESSIBLE SURFACE AREAS;

ORGANIC SOLVENTS;

EID: 66349120487     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp810292n     Document Type: Article

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