First principles pKa calculations on carboxylic acids using the SMD solvation model: Effect of thermodynamic cycle, model chemistry, and explicit solvent molecules

Journal of Physical Chemistry B

Volumn 116, Issue 39, 2012, Pages 11999-12006

  Sutton, Catherine C R ^a   Franks, George V ^a   Da Silva, Gabriel ^a  

^a UNIVERSITY OF MELBOURNE   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CARBOXYLIC ACIDS; PHASE INTERFACES; SOLVATION;

AB INITIO ENERGY CALCULATIONS; AQUEOUS PHASE; BOND DISSOCIATION; COMPOSITE METHOD; DISCRETE WATER MOLECULES; EXPLICIT SOLVENTS; GAS-PHASE REACTIONS; GASPHASE; MODEL CHEMISTRY; PROTON EXCHANGE; SOLVATION MODELS; THERMODYNAMIC CYCLE;

THERMODYNAMIC PROPERTIES;

EID: 84867060052     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp305876r     Document Type: Article

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