First principles calculation of pKa values for 5-substituted uracils

Journal of Physical Chemistry A

Volumn 105, Issue 1, 2001, Pages 274-280

  Jang, Yun Hee ^a   Sowers, Lawrence C ^a   Çagin, Tahir ^b   Goddard III, William A ^b  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^b CITY OF HOPE NATIONAL MEDICAL CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

IONIZATION OF SOLIDS; MATHEMATICAL MODELS; OXIDATION; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SUBSTITUTION REACTIONS;

POISSON-BOLTZMANN CONTINUUM SOLVATION MODEL; THYMINE; URACIL;

NITROGEN COMPOUNDS;

EID: 0035127984     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp994432b     Document Type: Article

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