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
Awarded by Australian Research Council
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.