Improving Performance of the SMD Solvation Model: Bondi Radii Improve Predicted Aqueous Solvation Free Energies of Ions and pKa Values of Thiols
Author:
Affiliation:
1. Department of Chemistry, Marquette University, Milwaukee, Wisconsin 53201-1414, United States
Funder
Division of Chemistry
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b02340
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