Journal article

First Principles pK(a) Calculations on Carboxylic Acids Using the SMD Solvation Model: Effect of Thermodynamic Cycle, Model Chemistry, and Explicit Solvent Molecules

Catherine CR Sutton, George V Franks, Gabriel da Silva

Journal of Physical Chemistry B | AMER CHEMICAL SOC | Published : 2012

DOI: 10.1021/jp305876r

Grants

Awarded by Australian Research Council

Funding Acknowledgements

This work is supported by the Australian Research Council through Discovery Project DP098570 (GVF). C.C.R.S. is the recipient of an APA scholarship.

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Keywords

Chemistry, Physical
Ab-Initio Calculations
Free-Energy
Dissociation-Constants
Chemistry
Density-Functional Theory
Values
Continuum Model
Science & Technology
Physical Sciences
Water
Prediction