Theoretical study on the reaction CX3 + SiH(CH3)3 (X = H, F). - Zhang, Hui; Yang, Liu; Liu, Jing-Yao; Li, Ze-Sheng (J. Comput. Chem., 2012)

Theoretical study and rate constants calculation for the reactions X + CF3CH2OCF3 (X = F, Cl, Br). - Zhang, Hui; Liu, Yang; Liu, Jing-Yao; Li, Ze-Sheng (J. Comput. Chem., 2012)

Theoretical study and rate constants calculation for the reactions of SiH3 radical with SiH3CH3 and SiH2(CH3)2. - Zhang, Hui; Zhang, Guiling; Liu, Jing-Yao; Sun, Miao; Liu, Bo; Li, Ze-Sheng (J. Comput. Chem., 2010)

On the kinetic mechanism of the hydrogen abstraction reactions of the hydroxyl radical with CH3CF2Cl and CH3CFCl2: A dual level direct dynamics study. - Ji, Yue-meng; Cao, Fenglei; Gao, Hui; Li, Xiangzhi; Zhao, Cunyuan; Su, Chengyong; Liu, Jing-Yao; Li, Ze-Sheng (J. Comput. Chem., 2010)

Theoretical studies on the reactions CH3SCH3 with OH, CF3, and CH3 radicals. - Zhang, Hui; Zhang, Guiling; Liu, Jing-Yao; Sun, Miao; Liu, Bo; Li, Ze-Sheng (J. Comput. Chem., 2010)

Theoretical study on the reaction of SiH(CH3)3 with SiH3 radical. - Zhang, Hui; Zhang, Guiling; Liu, Jing-Yao; Sun, Miao; Liu, Bo; Li, Ze-Sheng (J. Comput. Chem., 2009)

Theoretical studies of the reactions of CF3CHCLOCHF2/CF3CHFOCHF2 with OH radical and Cl atom and their product radicals with OH. - Yang, Lei; Liu, Jing-Yao; Wan, Su-Qin; Li, Ze-Sheng (J. Comput. Chem., 2009)

Dual-level direct dynamics studies for the reactions of OH radical with bromine-substituted ethanes. - Wang, Li; Liu, Jing-Yao; Gao, Hong; Wan, Su-Qin; Li, Ze-Sheng (J. Comput. Chem., 2009)

CH3NHNH2 + OH reaction: Mechanism and dynamics studies. - Liu, Hong-Xia; Wang, Ying; Yang, Lei; Liu, Jing-Yao; Gao, Hong; Li, Ze-Sheng; Sun, Chia-Chung (J. Comput. Chem., 2009)

Theoretical dynamic studies on the reactions of CH3C(O)CH3-nCln (n = 0-3) with the chlorine atom. - Ji, Yue-meng; Zhao, Xiao-lei; Liu, Jing-Yao; Wang, Ying; Li, Ze-Sheng (J. Comput. Chem., 2008)

Theoretical study on the OH + CH3NHC(O)OCH3 reaction. - Zhang, Hui; Zhang, Guiling; Liu, Jing-Yao; Liu, Bo; Yu, Xiaoyang; Li, Ze-Sheng (J. Comput. Chem., 2008)

Theoretical study and rate constant calculation for reaction of CF3CH2OH with OH. - Wang, Ying; Liu, Jing-Yao; Li, Ze-Sheng; Wang, Li; Sun, Chia-Chung (J. Comput. Chem., 2007)

Kinetic mechanism of the hydrogen abstraction reactions of the chlorine atoms with CH3CF2Cl and CH3CFCl2: A dual level direct dynamics study. - Ji, Yue-meng; Zhao, Xiao-lei; Li, Ze-Sheng; Liu, Jing-Yao (J. Comput. Chem., 2007)

Theoretical study on the Br + CH3SCH3 reaction. - Zhang, Hui; Zhang, Guiling; Wang, Li; Liu, Bo; Yu, Xiaoyang; Li, Ze-Sheng (J. Comput. Chem., 2007)

Substitution effect on the geometry and electronic structure of the ferrocene. - Zhang, Guiling; Zhang, Hui; Sun, Miao; Liu, Yanhong; Pang, Xiaohong; Yu, Xiaoyang; Liu, Bo; Li, Ze-Sheng (J. Comput. Chem., 2007)

Ab initio direct dynamics studies on the reactions of chlorine atom with CH3-nFnCH2OH (n = 1-3). - Wang, Ying; Liu, Jing-Yao; Li, Ze-Sheng (J. Comput. Chem., 2007)

Theoretical study of the reactions CF3CH2OCHF2 + OH/Cl and its product radicals and parent ether(CH3CH2OCH3) with OH. - Yang, Lei; Liu, Jing-Yao; Wang, Li; He, Hong-Qing; Wang, Ying; Li, Ze-Sheng (J. Comput. Chem., 2007)

Theoretical mechanistic study on the radical-molecule reaction of CHCl2/CCl3 with NO2. - Zhang, Jia-Xu; Li, Ze-Sheng; Liu, Jing-Yao; Sun, Chia-Chung (J. Comput. Chem., 2006)

Theoretical study on the mechanism of the CH2F + NO2 reaction. - Zhang, Jia-Xu; Li, Ze-Sheng; Liu, Jing-Yao; Sun, Chia-Chung (J. Comput. Chem., 2006)

Theoretical study and rate constant calculation for the reactions of SH (SD) with Cl2, Br2, and BrCl. - Wang, Li; Liu, Jing-Yao; Li, Ze-Sheng; Sun, Chia-Chung (J. Comput. Chem., 2005)

Theoretical study for the reaction of CH3OCl with Cl atom. - He, Hong-Qing; Liu, Jing-Yao; Li, Ze-Sheng; Sun, Chia-Chung (J. Comput. Chem., 2005)

Theoretical study on the reaction mechanism of the methyl radical with nitrogen oxides. - Zhang, Jia-Xu; Liu, Jing-Yao; Li, Ze-Sheng; Sun, Chia-Chung (J. Comput. Chem., 2005)

Dual-level direct dynamics studies on the reaction Cl + CHBr2Cl. - Zhang, Hui; Wu, Jia-Yan; Li, Ze-Sheng; Liu, Jing-Yao; Sheng, Li; Sun, Chia-Chung (J. Comput. Chem., 2005)

Homology modeling and molecular dynamics study of GSK3/SHAGGY-like kinase. - Xiao, Jing-Fa; Li, Ze-Sheng; Sun, Miao; Zhang, Yuan; Sun, Chia-Chung (Comput. Biol. Chem., 2004)

Ab initio direct dynamics studies on the reaction of H atom with CH3CH2Cl. - Sheng, Li; Li, Ze-Sheng; Liu, Jing-Yao; Xiao, Jing-Fa; Sun, Chia-Chung (J. Comput. Chem., 2004)

Density functional investigation of reaction of borohydride cation BH2+ with propylene. - Qu, Zheng-Wang; Zhu, Hui; Li, Ze-Sheng; Zhang, Xing-Kang; Zhang, Qi-Yuan (J. Comput. Chem., 2004)

Theoretical study on the rate constants for the C2H5 + HBr C2H6 + Br reaction. - Sheng, Li; Li, Ze-Sheng; Liu, Jing-Yao; Xiao, Jing-Fa; Sun, Chia-Chung (J. Comput. Chem., 2004)

Direct ab initio dynamics studies on the hydrogen-abstraction reactions of OH radicals with HOX (X = F, Cl, and Br). - Wang, Li; Liu, Jing-Yao; Li, Ze-Sheng; Sun, Chia-Chung (J. Comput. Chem., 2004)

Theoretical study on the mechanism of the 1CHCl + NO2 reactions. - Zhang, Jia-Xu; Liu, Jing-Yao; Li, Ze-Sheng; Sun, Chia-Chung (J. Comput. Chem., 2004)

Theoretical study on reaction mechanism of the fluoromethylene radical with nitrogen dioxide. - Zhang, Jia-Xu; Liu, Jing-Yao; Li, Ze-Sheng; Sun, Chia-Chung (J. Comput. Chem., 2004)

Dual-level direct dynamics studies for the reactions of dimethyl ether with hydrogen atom and methyl radical. - Wu, Jia-Yan; Liu, Jing-Yao; Li, Ze-Sheng; Huang, Xu-Ri; Sun, Chia-Chung (J. Comput. Chem., 2003)

Theoretical study on the mechanism of the gas-phase reaction of diborane(3) anion with carbon disulfide. - Qu, Zheng-Wang; Zhu, Hui; Li, Ze-Sheng; Zhang, Qi-Yuan (J. Comput. Chem., 2002)

Direct ab initio dynamics study on the rate constants and kinetic isotope effect for the reactions of H atoms with GeDn(CH3)4-n (n = 1-4). - Wu, Yang; Ding, Yi-Hong; Xiao, Jing-Fa; Li, Ze-Sheng; Huang, Xu-Ri; Sun, Chia-Chung (J. Comput. Chem., 2002)

DFT and Ab initio direct dynamics studies on the hydrogen abstraction reactions of chlorine atoms with CH4-nFn (n = 1-3). - Xiao, Jing-Fa; Li, Ze-Sheng; Liu, Jing-Yao; Sheng, Li; Sun, Chia-Chung (J. Comput. Chem., 2002)

Theoretical study on reaction mechanism of the CF radical with nitrogen dioxide. - Tao, Yu-Guo; Ding, Yi-Hong; Liu, Jian-Jun; Li, Ze-Sheng; Huang, Xu-Ri; Sun, Chia-Chung (J. Comput. Chem., 2001)