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

标题
First Principles pKa Calculations on Carboxylic Acids Using the SMD Solvation Model: Effect of Thermodynamic Cycle, Model Chemistry, and Explicit Solvent Molecules
作者
关键词
-
出版物
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 116, Issue 39, Pages 11999-12006
出版商
American Chemical Society (ACS)
发表日期
2012-08-25
DOI
10.1021/jp305876r

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