Chia-Chung Sun

38 papers Journal 38

Year	Rank	Type	Title / Venue / Authors
2011	J	`jnl`	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). J. Comput. Chem. Guang-Tao Yu, Xu-Ri Huang, Wei Chen, Chia-Chung Sun
2011	J	`jnl`	Evolution of lone pair of excess electrons inside molecular cages with the deformation of the cage in e J. Comput. Chem. Yin-Feng Wang, Wei Chen, Guang-Tao Yu, Zhi-Ru Li, Di Wu, Chia-Chung Sun
2010	J	`jnl`	Excess electron is trapped in a large single molecular cage C J. Comput. Chem. Yin-Feng Wang, Zhi-Ru Li, Di Wu, Chia-Chung Sun, Feng Long Gu
2009	J	`jnl`	CH J. Comput. Chem. Hong-Xia Liu, Ying Wang, Lei Yang, Jing-yao Liu, Hong Gao, Ze-Sheng Li, Chia-Chung Sun
2009	J	`jnl`	Conformational transition pathway in the allosteric process of calcium-induced recoverin: Molecular dynamics simulations. J. Comput. Chem. Ji-Lai Li, Cai-Yun Geng, Yuxiang Bu, Xu-Ri Huang, Chia-Chung Sun
2008	J	`jnl`	Theoretical elucidation of the rhodium-catalyzed [4 + 2] annulation reactions. J. Comput. Chem. Cai-Yun Geng, Ji-Lai Li, Xu-Ri Huang, Hui-Ling Liu, Zhuo Li, Chia-Chung Sun
2007	J	`jnl`	A theoretical investigation of the excited states of OCLO radical, cation, and anion using the CASSCF/CASPT2 method. J. Comput. Chem. Zi-Zhang Wei, Bu-Tong Li, Hong-Xing Zhang, Chia-Chung Sun, Ke-Li Han
2007	J	`jnl`	Electronic properties of tricoordinated phosphorus in hexagonal phosphininium compounds and molecular aromaticity. J. Comput. Chem. Wei-Qi Li, Wei-Quan Tian, Ji-Kang Feng, Zi-Zhong Liu, Ai-Min Ren, Chia-Chung Sun, Yuriko Aoki
2007	J	`jnl`	Structural and electronic properties of boron-doped lithium clusters: Ab initio and DFT studies. J. Comput. Chem. Ying Li, Di Wu, Zhi-Ru Li, Chia-Chung Sun
2007	J	`jnl`	Theoretical study and rate constant calculation for reaction of CF J. Comput. Chem. Ying Wang, Jing-yao Liu, Ze-Sheng Li, Li Wang, Chia-Chung Sun
2007	J	`jnl`	Theoretical study on the methyl radical with chlorinated methyl radicals CH J. Comput. Chem. Jian Wang, Yi-Hong Ding, Shao-Wen Zhang, Chia-Chung Sun
2006	J	`jnl`	Ab initio studies on isomers of macropolyhedral borane ions [B20H18]n (n = 0, -2, -4). J. Comput. Chem. Jian Zhang, Mingyu Zhang, Yuanyuan Zhao, Baoguo Chen, Chia-Chung Sun
2006	J	`jnl`	Gaseous reaction mechanism of C2F radical with water. J. Comput. Chem. Jian Wang, Yi-Hong Ding, Gong-Bing Wu, Chia-Chung Sun
2006	J	`jnl`	Monosilicon-substituted cyanoacetylene: A computational study. J. Comput. Chem. Li-Ming Yang, Yi-Hong Ding, Qiang Wang, Chia-Chung Sun
2006	J	`jnl`	Radical reaction C3H+NO: A mechanistic study. J. Comput. Chem. Hong-Bin Xie, Yi-Hong Ding, Chia-Chung Sun
2006	J	`jnl`	Reaction mechanism of the CCN radical with nitric oxide. J. Comput. Chem. Lin Jin, Yi-Hong Ding, Jian Wang, Chia-Chung Sun
2006	J	`jnl`	Theoretical mechanistic study on the radical-molecule reaction of CHCl2/CCl3 with NO2. J. Comput. Chem. Jia-Xu Zhang, Ze-Sheng Li, Jing-yao Liu, Chia-Chung Sun
2006	J	`jnl`	Theoretical mechanistic study on the radical-molecule reactions of cyanomethylidyne with PH3, H2S, and HCl. J. Comput. Chem. Jian Wang, Yi-Hong Ding, Chia-Chung Sun
2006	J	`jnl`	Theoretical study on structures and stabilities of [H, Ge, C, N]. J. Comput. Chem. Qiang Wang, Yi-Hong Ding, Hong-Bin Xie, Chia-Chung Sun
2006	J	`jnl`	Theoretical study on the [Si, C, N, O] potential energy surface. J. Comput. Chem. Guang-Tao Yu, Xu-Ri Huang, Yi-Hong Ding, Chia-Chung Sun, Au-Chin Tang
2006	J	`jnl`	Theoretical study on the mechanism of the CH2F + NO2 reaction. J. Comput. Chem. Jia-Xu Zhang, Ze-Sheng Li, Jing-yao Liu, Chia-Chung Sun
2006	J	`jnl`	Ylidic radical-molecule reactions. J. Comput. Chem. Hong-Bin Xie, Yi-Hong Ding, Chia-Chung Sun
2005	J	`jnl`	Dual-level direct dynamics studies on the reaction Cl + CHBr2Cl. J. Comput. Chem. Hui Zhang, Jia-Yan Wu, Ze-Sheng Li, Jing-yao Liu, Li Sheng, Chia-Chung Sun
2005	J	`jnl`	Theoretical study and rate constant calculation for the reactions of SH (SD) with Cl2, Br2, and BrCl. J. Comput. Chem. Li Wang, Jing-yao Liu, Ze-Sheng Li, Chia-Chung Sun
2005	J	`jnl`	Theoretical study for the reaction of CH J. Comput. Chem. Hong-Qing He, Jing-yao Liu, Ze-Sheng Li, Chia-Chung Sun
2005	J	`jnl`	Theoretical study on the reaction mechanism of the methyl radical with nitrogen oxides. J. Comput. Chem. Jia-Xu Zhang, Jing-yao Liu, Ze-Sheng Li, Chia-Chung Sun
2004	J	`jnl`	Ab initio direct dynamics studies on the reaction of H atom with CH3CH2Cl. J. Comput. Chem. Li Sheng, Ze-Sheng Li, Jing-yao Liu, Jing-Fa Xiao, Chia-Chung Sun
2004	J	`jnl`	Direct ab initio dynamics studies on the hydrogen-abstraction reactions of OH radicals with HOX (X = F, Cl, and Br). J. Comput. Chem. Li Wang, Jing-yao Liu, Ze-Sheng Li, Chia-Chung Sun
2004	J	`jnl`	Homology modeling and molecular dynamics study of GSK3/SHAGGY-like kinase. Comput. Biol. Chem. Jing-Fa Xiao, Ze-Sheng Li, Miao Sun, Yuan Zhang, Chia-Chung Sun
2004	J	`jnl`	Theoretical study on reaction mechanism of the fluoromethylene radical with nitrogen dioxide. J. Comput. Chem. Jia-Xu Zhang, Jing-yao Liu, Ze-Sheng Li, Chia-Chung Sun
2004	J	`jnl`	Theoretical study on the mechanism of the 1CHCl + NO2 reactions. J. Comput. Chem. Jia-Xu Zhang, Jing-yao Liu, Ze-Sheng Li, Chia-Chung Sun
2004	J	`jnl`	Theoretical study on the rate constants for the C2H5 + HBr C2H6 + Br reaction. J. Comput. Chem. Li Sheng, Ze-Sheng Li, Jing-yao Liu, Jing-Fa Xiao, Chia-Chung Sun
2003	J	`jnl`	Dual-level direct dynamics studies for the reactions of dimethyl ether with hydrogen atom and methyl radical. J. Comput. Chem. Jia-Yan Wu, Jing-yao Liu, Ze-Sheng Li, Xu-Ri Huang, Chia-Chung Sun
2002	J	`jnl`	DFT and Ab initio direct dynamics studies on the hydrogen abstraction reactions of chlorine atoms with CH4-nFn (n = 1-3). J. Comput. Chem. Jing-Fa Xiao, Ze-Sheng Li, Jing-yao Liu, Li Sheng, Chia-Chung Sun
2002	J	`jnl`	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). J. Comput. Chem. Yang Wu, Yi-Hong Ding, Jing-Fa Xiao, Ze-Sheng Li, Xu-Ri Huang, Chia-Chung Sun
2002	J	`jnl`	Theoretical study on the mechanism of the 1CHCl + NO reaction. J. Comput. Chem. Jian-Jun Liu, Yi-Hong Ding, Yu-Guo Tao, Ji-Kang Feng, Chia-Chung Sun
2002	J	`jnl`	Theoretical study on the mechanism of the 3CH2 + NO2 reaction. J. Comput. Chem. Jian-Jun Liu, Yi-Hong Ding, Yu-Guo Tao, Ji-Kang Feng, Chia-Chung Sun
2001	J	`jnl`	Theoretical study on reaction mechanism of the CF radical with nitrogen dioxide. J. Comput. Chem. Yu-Guo Tao, Yi-Hong Ding, Jian-Jun Liu, Ze-Sheng Li, Xu-Ri Huang, Chia-Chung Sun