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Efeito isotópico no processo de transferência de prótons duplo de Porficeno investigado por método Enhanced 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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Um protocolo que use o método avançado de QM/mm para investigar o efeito isotópica no processo de transferência dobro do Proton no porphycene é apresentado aqui.

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Química edição 149 efeito isotópico transferência de próton duplo amostragem aprimorada QM/MM amostragem de têmpera integrada seletiva cálculo de energia livre
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