The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane–water log D
出版年份 2016 全文链接
标题
The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane–water log D
作者
关键词
Solvation model, Quantum chemistry, Integral equation theory, EC-RISM, Distribution coefficients
出版物
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 30, Issue 11, Pages 1035-1044
出版商
Springer Nature
发表日期
2016-08-23
DOI
10.1007/s10822-016-9939-7
参考文献
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