A reliable and efficient first principles-based method for predicting pKa Values. 1. Methodology

Journal of Physical Chemistry A

Volumn 114, Issue 1, 2010, Pages 425-431

  Zhang, Shuming ^a   Baker, Jon ^b   Pulay, Peter ^a  

^a UNIVERSITY OF ARKANSAS   (United States)

^b Parallel Quantum Solutions   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS SOLUTIONS; BASIS SETS; COULOMB TERMS; DATA SETS; DENSITY-FUNCTIONAL CALCULATIONS; ENERGY DIFFERENCES; ENTROPIC EFFECTS; EXCHANGE-CORRELATION FUNCTIONALS; FIRST-PRINCIPLES; FITTING CONSTANTS; FUNCTIONALS; GEOMETRY OPTIMIZATION; SMALL TRAINING; SOLVATION MODELS;

SOLVATION;

GEOMETRY;

WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; PH; SOLUTION AND SOLUBILITY; STATISTICAL MODEL;

COMPUTER SIMULATION; HYDROGEN-ION CONCENTRATION; LINEAR MODELS; MODELS, CHEMICAL; SOLUTIONS; WATER;

EID: 75249088152     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9067069     Document Type: Article

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