Resolution of a challenge for solvation modeling: Calculation of dicarboxylic acid dissociation constants using mixed discrete-continuum solvation models

Journal of Physical Chemistry Letters

Volumn 3, Issue 11, 2012, Pages 1437-1442

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

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADIPIC ACIDS; CONTINUUM SOLVATION MODELS; DICARBOXYLIC ACID; DIELECTRIC CONTINUUM; DISSOCIATION CONSTANT; GENERALIZED BORN; IMPLICIT MODEL; MALONIC ACID; MULTIPLE CONFORMATIONS; NON-HOMOGENEOUS; OXALIC ACID; SOLVATION MODELS;

CARBOXYLIC ACIDS; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ERRORS; POISSON EQUATION;

SOLVATION;

EID: 84861854117     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz300416r     Document Type: Article

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