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

Longkun Xu, Michelle L. Coote

Research output: Contribution to journal › Article › peer-review

27 Citations (Scopus)

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Physics & Astronomy

Chemical Compounds