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

Field of Research

  • Quantum Chemistry

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