Chia-Chung Sun - researchr alias

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Viewing Publication 1 - 38 from 38

2011

Evolution of lone pair of excess electrons inside molecular cages with the deformation of the cage in e::2::@C::60::F::60:: systemsYin-Feng Wang, Wei Chen 0014, Guang-Tao Yu, Zhi-Ru Li, Di Wu, Chia-Chung Sun. jcc, 32(9):2012-2021, 2011. [doi]

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 0014, Chia-Chung Sun. jcc, 32(9):2005-2011, 2011. [doi]

2010

Excess electron is trapped in a large single molecular cage C::60::F::60::Yin-Feng Wang, Zhi-Ru Li, Di Wu, Chia-Chung Sun, Feng Long Gu. jcc, 31(1):195-203, 2010. [doi]

2009

Conformational transition pathway in the allosteric process of calcium-induced recoverin: Molecular dynamics simulationsJi-Lai Li, Cai-Yun Geng, Yuxiang Bu, Xu-Ri Huang, Chia-Chung Sun. jcc, 30(7):1135-1145, 2009. [doi]

CH::3::NHNH::2:: + OH reaction: Mechanism and dynamics studiesHong-Xia Liu, Ying Wang, Lei Yang, Jing-Yao Liu, Hong Gao, Ze-Sheng Li, Chia-Chung Sun. jcc, 30(14):2194-2204, 2009. [doi]

2008

Theoretical elucidation of the rhodium-catalyzed [4 + 2] annulation reactionsCai-Yun Geng, Ji-Lai Li, Xu-Ri Huang, Hui-Ling Liu, Zhuo Li, Chia-Chung Sun. jcc, 29(5):686-693, 2008. [doi]

2007

Electronic properties of tricoordinated phosphorus in hexagonal phosphininium compounds and molecular aromaticityWei-Qi Li, Wei-Quan Tian, Ji-Kang Feng, Zi-Zhong Liu, Ai-Min Ren, Chia-Chung Sun, Yuriko Aoki. jcc, 28(9):1467-1475, 2007. [doi]

Structural and electronic properties of boron-doped lithium clusters: Ab initio and DFT studiesYing Li, Di Wu, Zhi-Ru Li, Chia-Chung Sun. jcc, 28(10):1677-1684, 2007. [doi]

Theoretical study on the methyl radical with chlorinated methyl radicals CH::3-::::n::::::Cl::::::n:::::: (::::n:::: = 1, 2, 3) and CCl::2::Jian Wang, Yi-Hong Ding, Shao-Wen Zhang, Chia-Chung Sun. jcc, 28(5):865-876, 2007. [doi]

Theoretical study and rate constant calculation for reaction of CF::3::CH::2::OH with OHYing Wang, Jing-Yao Liu, Ze-Sheng Li, Li Wang, Chia-Chung Sun. jcc, 28(4):802-810, 2007. [doi]

A theoretical investigation of the excited states of OCLO radical, cation, and anion using the CASSCF/CASPT2 methodZi-Zhang Wei, Bu-Tong Li, Hong-Xing Zhang, Chia-Chung Sun, Ke-Li Han. jcc, 28(2):467-477, 2007. [doi]

2006

Reaction mechanism of the CCN radical with nitric oxideLin Jin, Yi-Hong Ding, Jian Wang, Chia-Chung Sun. jcc, 27(7):883-893, 2006. [doi]

Gaseous reaction mechanism of C2F radical with waterJian Wang, Yi-Hong Ding, Gong-Bing Wu, Chia-Chung Sun. jcc, 27(3):363-367, 2006. [doi]

Theoretical mechanistic study on the radical-molecule reactions of cyanomethylidyne with PH3, H2S, and HClJian Wang, Yi-Hong Ding, Chia-Chung Sun. jcc, 27(14):1756-1764, 2006. [doi]

Theoretical study on structures and stabilities of [H, Ge, C, N]Qiang Wang, Yi-Hong Ding, Hong-Bin Xie, Chia-Chung Sun. jcc, 27(4):505-514, 2006. [doi]

Ylidic radical-molecule reactionsHong-Bin Xie, Yi-Hong Ding, Chia-Chung Sun. jcc, 27(5):545-551, 2006. [doi]

Radical reaction C3H+NO: A mechanistic studyHong-Bin Xie, Yi-Hong Ding, Chia-Chung Sun. jcc, 27(5):641-660, 2006. [doi]

Monosilicon-substituted cyanoacetylene: A computational studyLi-Ming Yang, Yi-Hong Ding, Qiang Wang, Chia-Chung Sun. jcc, 27(5):578-595, 2006. [doi]

Theoretical study on the [Si, C, N, O] potential energy surfaceGuang-Tao Yu, Xu-Ri Huang, Yi-Hong Ding, Chia-Chung Sun, Au-Chin Tang. jcc, 27(6):749-761, 2006. [doi]

Theoretical study on the mechanism of the CH2F + NO2 reactionJia-Xu Zhang, Ze-Sheng Li, Jing-Yao Liu, Chia-Chung Sun. jcc, 27(7):894-905, 2006. [doi]

Theoretical mechanistic study on the radical-molecule reaction of CHCl2/CCl3 with NO2Jia-Xu Zhang, Ze-Sheng Li, Jing-Yao Liu, Chia-Chung Sun. jcc, 27(5):661-671, 2006. [doi]

Ab initio studies on isomers of macropolyhedral borane ions [B20H18]n (n = 0, -2, -4)Jian Zhang, Mingyu Zhang, Yuanyuan Zhao, Baoguo Chen, Chia-Chung Sun. jcc, 27(15):1817-1821, 2006. [doi]

2005

2004

Ab initio direct dynamics studies on the reaction of H atom with CH3CH2ClLi Sheng, Ze-Sheng Li, Jing-Yao Liu, Jing-Fa Xiao, Chia-Chung Sun. jcc, 25(1):72-82, 2004. [doi]

Theoretical study on the rate constants for the C2H5 + HBr C2H6 + Br reactionLi Sheng, Ze-Sheng Li, Jing-Yao Liu, Jing-Fa Xiao, Chia-Chung Sun. jcc, 25(3):423-428, 2004. [doi]

Direct ab initio dynamics studies on the hydrogen-abstraction reactions of OH radicals with HOX (X = F, Cl, and Br)Li Wang, Jing-Yao Liu, Ze-Sheng Li, Chia-Chung Sun. jcc, 25(4):558-564, 2004. [doi]

Homology modeling and molecular dynamics study of GSK3/SHAGGY-like kinaseJing-Fa Xiao, Ze-Sheng Li, Miao Sun, Yuan Zhang, Chia-Chung Sun. CANDC, 28(3):179-188, 2004. [doi]

Theoretical study on the mechanism of the 1CHCl + NO2 reactionsJia-Xu Zhang, Jing-Yao Liu, Ze-Sheng Li, Chia-Chung Sun. jcc, 25(9):1184-1190, 2004. [doi]

Theoretical study on reaction mechanism of the fluoromethylene radical with nitrogen dioxideJia-Xu Zhang, Jing-Yao Liu, Ze-Sheng Li, Chia-Chung Sun. jcc, 25(15):1888-1894, 2004. [doi]

2003

Dual-level direct dynamics studies for the reactions of dimethyl ether with hydrogen atom and methyl radicalJia-Yan Wu, Jing-Yao Liu, Ze-Sheng Li, Xu-Ri Huang, Chia-Chung Sun. jcc, 24(5):593-600, 2003. [doi]

2002

2001

Theoretical study on reaction mechanism of the CF radical with nitrogen dioxideYu-Guo Tao, Yi-Hong Ding, Jian-Jun Liu, Ze-Sheng Li, Xu-Ri Huang, Chia-Chung Sun. jcc, 22(16):1907-1919, 2001. [doi]

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