The ONIOM Method and Its Applications

被引：977
作者：
Chung, Lung Wa [1 ]
Sameera, W. M. C. [2 ]
Ramozzi, Romain [2 ]
Page, Alister J. [3 ]
Hatanaka, Miho [2 ]
Petrova, Galina P. [4 ]
Harris, Travis V. [2 ,5 ]
Li, Xin [6 ]
Ke, Zhuofeng [7 ]
Liu, Fengyi [8 ]
Li, Hai-Bei [9 ]
Ding, Lina [10 ]
Morokuma, Keiji [2 ]
机构：
[1] South Univ Sci & Technol China, Dept Chem, Shenzhen 518055, Peoples R China
[2] Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan
[3] Univ Newcastle, Newcastle Inst Energy & Resources, Callaghan, NSW 2308, Australia
[4] Univ Sofia, Fac Chem & Pharm, Sofia 1164, Bulgaria
[5] SUNY Coll Oswego, Dept Chem, Oswego, NY 13126 USA
[6] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
[7] Sun Yat Sen Univ, Sch Chem & Chem Engn, Guangzhou 510275, Guangdong, Peoples R China
[8] Shaanxi Normal Univ, Sch Chem & Chem Engn, Key Lab Macromol Sci Shaanxi Prov, Xian 710119, Shaanxi, Peoples R China
[9] Shandong Univ, Sch Ocean, Weihai 264209, Peoples R China
[10] Zhengzhou Univ, Sch Pharmaceut Sci, Zhengzhou 450001, Henan, Peoples R China
来源：
CHEMICAL REVIEWS | 2015年 / 115卷 / 12期
基金：
美国国家科学基金会; 日本学术振兴会;
关键词：
DENSITY-FUNCTIONAL-THEORY; AB-INITIO QM/MM; QUANTUM MECHANICS/MOLECULAR MECHANICS; WALLED CARBON NANOTUBES; POTENTIAL-ENERGY SURFACES; BOND-DISSOCIATION ENTHALPIES; GREEN FLUORESCENT PROTEIN; ELECTRONIC-STRUCTURE CALCULATIONS; MOLECULAR-DYNAMICS SIMULATIONS; INTRAMOLECULAR PROTON-TRANSFER;
D O I：
10.1021/cr5004419
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
[No abstract available]
引用
收藏
页码：5678 / 5796
页数：119
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