Methods To Improve the Calculations of Solvation Model Density Solvation Free Energies and Associated Aqueous pKa Values: Comparison between Choosing an Optimal Theoretical Level, Solute Cavity Scaling, and Using Explicit Solvent Molecules

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Title
Methods To Improve the Calculations of Solvation Model Density Solvation Free Energies and Associated Aqueous pKa Values: Comparison between Choosing an Optimal Theoretical Level, Solute Cavity Scaling, and Using Explicit Solvent Molecules
Authors
Keywords
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Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 123, Issue 34, Pages 7430-7438
Publisher
American Chemical Society (ACS)
Online
2019-08-06
DOI
10.1021/acs.jpca.9b04920

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