Methods to Improve the Calculations of Solvation Model Density Solvation Free Energies and Associated Aqueous p Ka Values: Comparison between Choosing an Optimal Theoretical Level, Solute Cavity Scaling, and Using Explicit Solvent Molecules
Citation
Xu, L & Coote, M 2019, 'Methods to Improve the Calculations of Solvation Model Density Solvation Free Energies and Associated Aqueous p Ka Values: Comparison between Choosing an Optimal Theoretical Level, Solute Cavity Scaling, and Using Explicit Solvent Molecules', Journal of Physical Chemistry A, vol. 123, no. 34, pp. 7430-7438.
Year
2019
