Development of a Quantum Chemical Method Combined with a Theory of Solutions-Free-Energy Calculation for Chemical Reactions by Condensed Phase Simulations

被引：3
作者：
Takahashi, Hideaki [1 ]
Matubayasi, Nobuyuki [2 ]
Nakano, Masayoshi
机构：
[1] Osaka Univ, Grad Sch Engn Sci, Dept Mat Engn Sci, Div Chem Engn, Osaka 5608531, Japan
[2] Kyoto Univ, Inst Chem Res, Kyoto 6110011, Japan
来源：
ADVANCES IN QUANTUM CHEMISTRY, VOL 59: COMBINING QUANTUM MECHANICS AND MOLECULAR MECHANICS - SOME RECENT PROGRESSES IN QM/MM METHODS | 2010年 / 59卷
关键词：
MOLECULAR-DYNAMICS SIMULATIONS; DIFFERENCE-PSEUDOPOTENTIAL METHOD; DENSITY-FUNCTIONAL THEORY; ELECTRON-DENSITIES; S(N)2 REACTION; QM/MM; WATER; SOLVATION; SYSTEMS; THERMOCHEMISTRY;
D O I：
10.1016/S0065-3276(10)59009-9
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
引用
收藏
页码：283 / 351
页数：69
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