“On-The-Fly” Non-Adiabatic Dynamics Simulations on Photoinduced Ring-Closing Reaction of a Nucleoside-Based Diarylethene Photoswitch

por Xu, Dong-Hui, Li, Laicai, Liu, Xiang-Yang, Cui, Ganglong
Publicado 2021

Theoretical study of the adsorption characteristics and the environmental influence of ornidazole on the surface of photocatalyst TiO(2)

por Tan, Ruolan, Lv, Zhongjian, Tang, Jing, Wang, Yiwei, Guo, Jianmin, Li, Laicai
Publicado 2019

The adsorption characteristics and degradation mechanism of tinidazole on an anatase TiO(2) surface: a DFT study

por Qin, Qiaoqiao, Qin, Haichuan, Li, Kai, Tan, Ruolan, Liu, Xiangyang, Li, Laicai
Publicado 2020

Theoretical Study of Hydrogen Production from Ammonia Borane Catalyzed by Metal and Non-Metal Diatom-Doped Cobalt Phosphide

por Li, Dong-Heng, Li, Qiao-Mei, Qi, Shuang-Ling, Qin, Hai-Chuan, Liang, Xiao-Qin, Li, Laicai
Publicado 2022

Microscopic mechanism of light-induced tetrazole-quinone 1,3-dipolar cycloaddition: a MS-CASPT2 theoretical investigation

por He, Yang, Xu, Dong-Hui, Zhang, Yan-Jun, Zhang, Chun, Guo, Jian-Min, Li, Laicai, Liang, Xiao-Qin
Publicado 2021