New density functional and atoms in molecules method of computing relative pKa values in solution

Journal of Physical Chemistry A

Volumn 106, Issue 49, 2002, Pages 11963-11972

  Adam, Kenneth R ^a  

^a JAMES COOK UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR PARTITION FUNCTIONS;

CARBOXYLIC ACIDS; DISSOCIATION; FREE ENERGY; HYDROGEN BONDS; PROTONS;

MOLECULAR DYNAMICS;

EID: 0037069852     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp026577f     Document Type: Article

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