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

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.