期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 105, 期 2, 页码 293-307出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp002747h
关键词
-
The effective fragment potential (EFP) method is described and its capabilities illustrated using several applications, The original method, EFP1, was primarily developed to describe aqueous solvation, by representing Coulombic, induction and repulsive interactions via one-electron terms in the ab initio Hamiltonian. It is demonstrated, using water clusters, the Menshutkin reaction and the glycine neutral/zwitterion equilibrium, that agreement with both fully ab initio calculations and experiment are excellent. More recently, the model has been extended so that it can treat any solvent, as well as more difficult links across covalent bonds.
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