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Journal / Chemistry / Efecto isotópico en el proceso de transferencia…
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JoVE Journal Chemistry
Efecto isotópico en el proceso de transferencia de doble protones de porficeno investigado por el método QM/MM mejorado
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Efecto isotópico en el proceso de transferencia de doble protones de porficeno investigado por el método QM/MM mejorado

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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Aquí se presenta un protocolo que utiliza el método QM/MM mejorado para investigar el efecto isotópico en el proceso de transferencia de doble protones en porficeno.

Tags

Química Número 149 efecto isotópico transferencia de doble protones muestreo mejorado QM/MM muestreo selectivo de templado integrado cálculo de energía libre
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