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

页码：5678 / 5796

页数：119

共 1186 条

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