| Enhanced QM/MM sampling for free energy calculation of chemical reactions: A case study of double proton transfer. | |
| Xie, Liangxu; Cheng, Huimin; Fang, Dong; Chen, Zhe-Ning; Yang, Mingjun | |
| 刊名 | Journal of Chemical Physics
 |
| 2019 | |
| 卷号 | Vol.150 No.4 |
| 关键词 | QUANTUM mechanics *PROTON transfer reactions *CHEMICAL reactions *FREE energy (Thermodynamics) *INTERMEDIATES (Chemistry) |
| ISSN号 | 0021-9606 |
| URL标识 | 查看原文 |
| 公开日期 | [db:dc_date_available] |
| 内容类型 | 期刊论文 |
| URI标识 | http://www.corc.org.cn/handle/1471x/4618212 |
| 专题 | 湖南大学 |
| 作者单位 | 1.Institute of Bioinformatics and Medical Engineering, School of Electrical and Information Engineering, Jiangsu University of Technology, Changzhou 21300, China 2.XtalPi Inc. , Times Science & Tech Mansion E. 20F, 7028 Shennan Ave, Futian District, Shenzhen, China 3.State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, 155 Yangqiao Road West, Fuzhou 350002, China |
| 推荐引用方式 GB/T 7714 | Xie, Liangxu,Cheng, Huimin,Fang, Dong,et al. Enhanced QM/MM sampling for free energy calculation of chemical reactions: A case study of double proton transfer.[J]. Journal of Chemical Physics,2019,Vol.150 No.4. |
| APA | Xie, Liangxu,Cheng, Huimin,Fang, Dong,Chen, Zhe-Ning,&Yang, Mingjun.(2019).Enhanced QM/MM sampling for free energy calculation of chemical reactions: A case study of double proton transfer..Journal of Chemical Physics,Vol.150 No.4. |
| MLA | Xie, Liangxu,et al."Enhanced QM/MM sampling for free energy calculation of chemical reactions: A case study of double proton transfer.".Journal of Chemical Physics Vol.150 No.4(2019). |
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