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

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). - Yang Wu; Yi-Hong Ding; Jing-Fa Xiao; Ze-Sheng Li; Xu-Ri Huang; Chia-Chung Sun (J. Comput. Chem., 2002)

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

Theoretical study on the [Si, C, N, O] potential energy surface. - Guang-Tao Yu; Xu-Ri Huang; Yi-Hong Ding; Chia-Chung Sun; Au-Chin Tang (J. Comput. Chem., 2006)

Theoretical elucidation of the rhodium-catalyzed [4 + 2] annulation reactions. - Cai-Yun Geng; Ji-Lai Li; Xu-Ri Huang; Hui-Ling Liu; Zhuo Li; Chia-Chung Sun (J. Comput. Chem., 2008)

Conformational transition pathway in the allosteric process of calcium-induced recoverin: Molecular dynamics simulations. - Ji-Lai Li; Cai-Yun Geng; Yuxiang Bu; Xu-Ri Huang; Chia-Chung Sun (J. Comput. Chem., 2009)

Alkali metal atom-aromatic ring: A novel interaction mode realizes large first hyperpolarizabilities of M@AR (M = Li, Na, and K, AR = pyrrole, indole, thiophene, and benzene). - Guang-Tao Yu; Xu-Ri Huang; Wei Chen 014; Chia-Chung Sun (J. Comput. Chem., 2011)

Comparison of the FeO2+ and FeS2+ complexes in the cyanide and isocyanide ligand environment for methane hydroxylation. - Hao Tang; Zhuo Li; Yu-Hong Yang; Ying Zhao; Su-Qin Wan; Hui-Ling Liu; Xu-Ri Huang (J. Comput. Chem., 2012)