期刊
MOLECULAR PHYSICS
卷 108, 期 3-4, 页码 327-332出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970903451848
关键词
-
We assess the performance of free energy expressions so far available in the reference interaction site model (RISM) integral equation theory. Free energies of solvation in aqueous and chloroform solutions along with the partition coefficients of them are calculated for 16 organic molecules. Static polarity effects are included using hybrid RISM and Hartree-Fock methods. Our best estimates are obtained from the expression of the distributed partial wave expansion that leads to the standard deviations less than 1.3 kcal mol(-1) and 1.1 in the solvation free energies and partition coefficients, respectively.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据