A reliable and efficient first principles-based method for predicting pKa values. 4. organic bases

Journal of Computational Chemistry

Volumn 33, Issue 31, 2012, Pages 2469-2482

  Zhang, Shuming ^a,b,c  

^a UNIVERSITY OF ARKANSAS   (United States)

^b INSTITUTE OF MEDICINAL PLANT DEVELOPMENT   (China)

^c CASE WESTERN RESERVE UNIVERSITY SCHOOL OF MEDICINE   (United States)

Author keywords

ab initio; COSMO solvation model; density functional theory; organic bases

Indexed keywords

CALCULATIONS; FORECASTING; IONIZATION; SOLUTIONS; SOLVATION;

AB INITIO; CONDUCTOR LIKE SCREENING MODELS; COSMO SOLVATION MODELS; ENERGY DIFFERENCES; EXPERIMENTAL VALUES; FIRST PRINCIPLES; MEAN ABSOLUTE DEVIATIONS; ORGANIC BASIS;

DENSITY FUNCTIONAL THEORY;

EID: 84867741964     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23068     Document Type: Article

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