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Effet isotopique dans le processus de transfert double de proton du porphycène étudié par la méthode améliorée de QM/MM
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Effet isotopique dans le processus de transfert double de proton du porphycène étudié par la méthode améliorée de QM/MM

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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Un protocole qui emploie la méthode améliorée de QM/MM pour étudier l'effet isotopique sur le processus de transfert de double proton dans le porphycene est présenté ici.

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Chimie Numéro 149 effet isotopique double transfert de protons échantillonnage amélioré QM/MM échantillonnage de tempérament intégré sélectif calcul de l'énergie libre
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