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Chia-Chung Sun
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2010 – 2019
- 2011
- [j38]Guang-Tao Yu, Xu-Ri Huang, Wei Chen, Chia-Chung Sun:
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. 32(9): 2005-2011 (2011) - [j37]Yin-Feng Wang, Wei Chen, Guang-Tao Yu, Zhi-Ru Li, Di Wu, Chia-Chung Sun:
Evolution of lone pair of excess electrons inside molecular cages with the deformation of the cage in e2@C60F60 systems. J. Comput. Chem. 32(9): 2012-2021 (2011) - 2010
- [j36]Yin-Feng Wang, Zhi-Ru Li, Di Wu, Chia-Chung Sun, Feng Long Gu:
Excess electron is trapped in a large single molecular cage C60F60. J. Comput. Chem. 31(1): 195-203 (2010)
2000 – 2009
- 2009
- [j35]Ji-Lai Li
, Cai-Yun Geng, Yuxiang Bu, Xu-Ri Huang, Chia-Chung Sun:
Conformational transition pathway in the allosteric process of calcium-induced recoverin: Molecular dynamics simulations. J. Comput. Chem. 30(7): 1135-1145 (2009) - [j34]Hong-Xia Liu, Ying Wang, Lei Yang, Jing-Yao Liu, Hong Gao, Ze-Sheng Li, Chia-Chung Sun:
CH3NHNH2 + OH reaction: Mechanism and dynamics studies. J. Comput. Chem. 30(14): 2194-2204 (2009) - 2008
- [j33]Cai-Yun Geng, Ji-Lai Li
Theoretical elucidation of the rhodium-catalyzed [4 + 2] annulation reactions. J. Comput. Chem. 29(5): 686-693 (2008) - 2007
- [j32]Zi-Zhang Wei, Bu-Tong Li, Hong-Xing Zhang, Chia-Chung Sun, Ke-Li Han:
A theoretical investigation of the excited states of OCLO radical, cation, and anion using the CASSCF/CASPT2 method. J. Comput. Chem. 28(2): 467-477 (2007) - [j31]Ying Wang, Jing-Yao Liu, Ze-Sheng Li, Li Wang, Chia-Chung Sun:
Theoretical study and rate constant calculation for reaction of CF3CH2OH with OH. J. Comput. Chem. 28(4): 802-810 (2007) - [j30]Jian Wang, Yi-Hong Ding, Shao-Wen Zhang, Chia-Chung Sun:
Theoretical study on the methyl radical with chlorinated methyl radicals CH3-nCln (n = 1, 2, 3) and CCl2. J. Comput. Chem. 28(5): 865-876 (2007) - [j29]Wei-Qi Li, Wei-Quan Tian, Ji-Kang Feng, Zi-Zhong Liu, Ai-Min Ren, Chia-Chung Sun, Yuriko Aoki:
Electronic properties of tricoordinated phosphorus in hexagonal phosphininium compounds and molecular aromaticity. J. Comput. Chem. 28(9): 1467-1475 (2007) - [j28]Ying Li, Di Wu, Zhi-Ru Li, Chia-Chung Sun:
Structural and electronic properties of boron-doped lithium clusters: Ab initio and DFT studies. J. Comput. Chem. 28(10): 1677-1684 (2007) - 2006
- [j27]Jian Wang, Yi-Hong Ding, Gong-Bing Wu, Chia-Chung Sun:
Gaseous reaction mechanism of C2F radical with water. J. Comput. Chem. 27(3): 363-367 (2006) - [j26]Qiang Wang
Theoretical study on structures and stabilities of [H, Ge, C, N]. J. Comput. Chem. 27(4): 505-514 (2006) - [j25]Hong-Bin Xie, Yi-Hong Ding, Chia-Chung Sun:
Ylidic radical-molecule reactions. J. Comput. Chem. 27(5): 545-551 (2006) - [j24]Li-Ming Yang, Yi-Hong Ding, Qiang Wang
Monosilicon-substituted cyanoacetylene: A computational study. J. Comput. Chem. 27(5): 578-595 (2006) - [j23]Hong-Bin Xie, Yi-Hong Ding, Chia-Chung Sun:
Radical reaction C3H+NO: A mechanistic study. J. Comput. Chem. 27(5): 641-660 (2006) - [j22]Jia-Xu Zhang, Ze-Sheng Li, Jing-Yao Liu, Chia-Chung Sun:
Theoretical mechanistic study on the radical-molecule reaction of CHCl2/CCl3 with NO2. J. Comput. Chem. 27(5): 661-671 (2006) - [j21]Guang-Tao Yu, Xu-Ri Huang, Yi-Hong Ding, Chia-Chung Sun, Au-Chin Tang:
Theoretical study on the [Si, C, N, O] potential energy surface. J. Comput. Chem. 27(6): 749-761 (2006) - [j20]Lin Jin, Yi-Hong Ding, Jian Wang, Chia-Chung Sun:
Reaction mechanism of the CCN radical with nitric oxide. J. Comput. Chem. 27(7): 883-893 (2006) - [j19]Jia-Xu Zhang, Ze-Sheng Li, Jing-Yao Liu, Chia-Chung Sun:
Theoretical study on the mechanism of the CH2F + NO2 reaction. J. Comput. Chem. 27(7): 894-905 (2006) - [j18]Jian Wang, Yi-Hong Ding, Chia-Chung Sun:
Theoretical mechanistic study on the radical-molecule reactions of cyanomethylidyne with PH3, H2S, and HCl. J. Comput. Chem. 27(14): 1756-1764 (2006) - [j17]Jian Zhang, Mingyu Zhang
Ab initio studies on isomers of macropolyhedral borane ions [B20H18]n (n = 0, -2, -4). J. Comput. Chem. 27(15): 1817-1821 (2006) - 2005
- [j16]Li Wang, Jing-Yao Liu, Ze-Sheng Li, Chia-Chung Sun:
Theoretical study and rate constant calculation for the reactions of SH (SD) with Cl2, Br2, and BrCl. J. Comput. Chem. 26(2): 184-193 (2005) - [j15]Hong-Qing He, Jing-Yao Liu, Ze-Sheng Li, Chia-Chung Sun:
Theoretical study for the reaction of CH3OCl with Cl atom. J. Comput. Chem. 26(6): 642-650 (2005) - [j14]Jia-Xu Zhang, Jing-Yao Liu, Ze-Sheng Li, Chia-Chung Sun:
Theoretical study on the reaction mechanism of the methyl radical with nitrogen oxides. J. Comput. Chem. 26(8): 807-817 (2005) - [j13]Hui Zhang, Jia-Yan Wu, Ze-Sheng Li, Jing-Yao Liu, Li Sheng, Chia-Chung Sun:
Dual-level direct dynamics studies on the reaction Cl + CHBr2Cl. J. Comput. Chem. 26(13): 1421-1426 (2005) - 2004
- [j12]Jing-Fa Xiao, Ze-Sheng Li, Miao Sun, Yuan Zhang, Chia-Chung Sun:
Homology modeling and molecular dynamics study of GSK3/SHAGGY-like kinase. Comput. Biol. Chem. 28(3): 179-188 (2004) - [j11]Li Sheng, Ze-Sheng Li, Jing-Yao Liu, Jing-Fa Xiao, Chia-Chung Sun:
Ab initio direct dynamics studies on the reaction of H atom with CH3CH2Cl. J. Comput. Chem. 25(1): 72-82 (2004) - [j10]Li Sheng, Ze-Sheng Li, Jing-Yao Liu, Jing-Fa Xiao, Chia-Chung Sun:
Theoretical study on the rate constants for the C2H5 + HBr C2H6 + Br reaction. J. Comput. Chem. 25(3): 423-428 (2004) - [j9]Li Wang, Jing-Yao Liu, Ze-Sheng Li, Chia-Chung Sun:
Direct ab initio dynamics studies on the hydrogen-abstraction reactions of OH radicals with HOX (X = F, Cl, and Br). J. Comput. Chem. 25(4): 558-564 (2004) - [j8]Jia-Xu Zhang, Jing-Yao Liu, Ze-Sheng Li, Chia-Chung Sun:
Theoretical study on the mechanism of the 1CHCl + NO2 reactions. J. Comput. Chem. 25(9): 1184-1190 (2004) - [j7]Jia-Xu Zhang, Jing-Yao Liu, Ze-Sheng Li, Chia-Chung Sun:
Theoretical study on reaction mechanism of the fluoromethylene radical with nitrogen dioxide. J. Comput. Chem. 25(15): 1888-1894 (2004) - 2003
- [j6]Jia-Yan Wu, Jing-Yao Liu, Ze-Sheng Li, Xu-Ri Huang, Chia-Chung Sun:
Dual-level direct dynamics studies for the reactions of dimethyl ether with hydrogen atom and methyl radical. J. Comput. Chem. 24(5): 593-600 (2003) - 2002
- [j5]Jian-Jun Liu, Yi-Hong Ding, Yu-Guo Tao, Ji-Kang Feng, Chia-Chung Sun:
Theoretical study on the mechanism of the 1CHCl + NO reaction. J. Comput. Chem. 23(6): 625-649 (2002) - [j4]Jian-Jun Liu, Yi-Hong Ding, Yu-Guo Tao, Ji-Kang Feng, Chia-Chung Sun:
Theoretical study on the mechanism of the 3CH2 + NO2 reaction. J. Comput. Chem. 23(11): 1031-1044 (2002) - [j3]Yang Wu, Yi-Hong Ding, Jing-Fa Xiao, Ze-Sheng Li, Xu-Ri Huang, Chia-Chung Sun:
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. 23(14): 1366-1374 (2002) - [j2]Jing-Fa Xiao, Ze-Sheng Li, Jing-Yao Liu, Li Sheng, Chia-Chung Sun:
DFT and Ab initio direct dynamics studies on the hydrogen abstraction reactions of chlorine atoms with CH4-nFn (n = 1-3). J. Comput. Chem. 23(15): 1456-1465 (2002) - 2001
- [j1]Yu-Guo Tao, Yi-Hong Ding, Jian-Jun Liu, Ze-Sheng Li, Xu-Ri Huang, Chia-Chung Sun:
Theoretical study on reaction mechanism of the CF radical with nitrogen dioxide. J. Comput. Chem. 22(16): 1907-1919 (2001)
Coauthor Index
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