A reliable and efficient first principles-based method for predicting pK a values. III. Adding explicit water molecules: Can the theoretical slope be reproduced and pK a values predicted more accurately?

Journal of Computational Chemistry

Volumn 33, Issue 5, 2012, Pages 517-526

  Zhang, Shuming ^a,b  

^a UNIVERSITY OF ARKANSAS   (United States)

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

Author keywords

COSMO; density functional theory; empirical slope; explicit water molecules; pK a prediction

Indexed keywords

CONTINUUM SOLVATION MODELS; COSMO; DENSITY FUNCTIONALS; DEPROTONATION ENERGIES; EMPIRICAL SLOPE; ENTROPIC EFFECTS; EXPLICIT WATER; EXPLICIT WATER MOLECULES; INTERMEDIATE RESULTS; LINEAR LEAST SQUARES; NEUTRAL MOLECULES; ORGANIC BASIS; ORGANIC MOLECULES; ROOM TEMPERATURE; SOLVATION MODELS; THEORETICAL VALUES;

CARBOXYLIC ACIDS; ENTROPY; FORECASTING; LEAST SQUARES APPROXIMATIONS; NEGATIVE IONS; SOLVATION;

MOLECULES;

EID: 84856217254     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.22886     Document Type: Article

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