Atomically dispersed Cu and Fe on N-doped carbon materials for CO(2) electroreduction: insight into the curvature effect on activity and selectivity

por Zhang, Yue, Fang, Lei, Cao, Zexing
Publicado 2020

Mechanistic Features in Al(I)-Mediated Oxidative Addition of Aryl C–F Bonds: Insights From Density Functional Theory Calculations

por Zhang, Xiangfei, Li, Ping, Wang, Binju, Cao, Zexing
Publicado 2019

Aggregation-induced emission spectra of triphenylamine salicylaldehyde derivatives via excited-state intramolecular proton transfer revealed by molecular spectral and dynamics simu...

por Zhang, Qing, Li, Yuanyuan, Cao, Zexing, Zhu, Chaoyuan
Publicado 2021

Intersystem crossing-branched excited-state intramolecular proton transfer for o-nitrophenol: An ab initio on-the-fly nonadiabatic molecular dynamic simulation

por Xu, Chao, Yu, Le, Zhu, Chaoyuan, Yu, Jianguo, Cao, Zexing
Publicado 2016

Conformational Change of H64 and Substrate Transportation: Insight Into a Full Picture of Enzymatic Hydration of CO(2) by Carbonic Anhydrase

por Fu, Yuzhuang, Fan, Fangfang, Zhang, Yuwei, Wang, Binju, Cao, Zexing
Publicado 2021

CH(2) Linkage Effects on the Reactivity of Bis(aminophosphine)–Ruthenium Complexes for Selective Hydrogenation of Esters into Alcohols

por Fang, Xiaolong, Sun, Mingjun, Zheng, Jianwei, Li, Bin, Ye, Linmin, Wang, Xiaoping, Cao, Zexing, Zhu, Hongping, Yuan, Youzhu
Publicado 2017

pH-Dependent transfer hydrogenation or dihydrogen release catalyzed by a [(η(6)-arene)RuCl(κ(2)-N,N-dmobpy)](+) complex: a DFT mechanistic understanding

por Luo, Chenguang, Li, Longfei, Yue, Xin, Li, Pengjie, Zhang, Lin, Yang, Zuoyin, Pu, Min, Cao, Zexing, Lei, Ming
Publicado 2020