Accurate prediction of acidity constants in aqueous solution via density functional theory and self-consistent reaction field methods

Journal of Physical Chemistry A

Volumn 106, Issue 7, 2002, Pages 1327-1335

  Klicić, Jasna J ^a   Friesner, Richard A ^b   Liu, Shi Yi ^a   Guida, Wayne C ^c  

^a SCHRÖDINGER INC   (United States)

^b Columbia University ^*  (United States)

^c ECKERD COLLEGE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACIDITY; FREE ENERGY; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SOLUTIONS;

QUANTUM CHEMISTRY;

RATE CONSTANTS;

EID: 0037149134     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp012533f     Document Type: Article

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