First Principles pKa Calculations on Carboxylic Acids Using the SMD Solvation Model: Effect of Thermodynamic Cycle, Model Chemistry, and Explicit Solvent Molecules

Title
First Principles pKa Calculations on Carboxylic Acids Using the SMD Solvation Model: Effect of Thermodynamic Cycle, Model Chemistry, and Explicit Solvent Molecules
Authors
Keywords
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Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 116, Issue 39, Pages 11999-12006
Publisher
American Chemical Society (ACS)
Online
2012-08-25
DOI
10.1021/jp305876r

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