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Journal / Chemistry / 增强QM/MM方法研究的植物双质子转移过程中的同位素效应…
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增强QM/MM方法研究的植物双质子转移过程中的同位素效应
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增强QM/MM方法研究的植物双质子转移过程中的同位素效应

Article DOI: 10.3791/60040-v • 05:51 min • July 19th, 2019
July 19th, 2019 •
1,2, 3, 4
1State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, 2University of Chinese Academy of Sciences, 3XtalPi Inc. (Shenzhen Jingtai Technology Co., Ltd.), 4Institute of Bioinformatics and Medical Engineering, School of Electrical and Information Engineering, Jiangsu University of Technology

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本文提出了一种使用增强QM/MM方法研究双质子转移过程对双质子转移过程的同位素效应的协议。

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化学,第149期,同位素效应,双质子转移,增强采样,QM/MM,选择性集成回火采样,自由能量计算
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