Publications by authors named "Chiachung Sun"

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The effects of external electric field: creating non-zero first hyperpolarizability for centrosymmetric benzene and strongly enhancing first hyperpolarizability for non-centrosymmetric edge-modified graphene ribbon H2N-(3,3)ZGNR-NO2.
Yang Bai, Zhong-Jun Zhou, Jia-Jun Wang, Ying Li, Di Wu, Chia-Chung Sun

J Mol Model· September 2013

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The effects of the formation of Stone-Wales defects on the electronic and magnetic properties of silicon carbide nanoribbons: a first-principles investigation.
Jia Guan, Guangtao Yu, Xiuling Ding, Wei Chen, Zhiming Shi, Chiachung Sun

Chemphyschem· August 2013

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Influence of C-terminal tail deletion on structure and stability of hyperthermophile Sulfolobus tokodaii RNase HI.
Lin Chen, Ji-Long Zhang, Qing-Chuan Zheng, Wen-Ting Chu, Qiao Xue, Chia-Chung Sun

J Mol Model· June 2013

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New acceptor-bridge-donor strategy for enhancing NLO response with long-range excess electron transfer from the NH2...M/M3O donor (M = Li, Na, K) to inside the electron hole cage C20F19 acceptor through the unusual σ chain bridge (CH2)4.
Yang Bai, Zhong-Jun Zhou, Jia-Jun Wang, Ying Li, Di Wu, Chia-Chung Sun

J Phys Chem A· April 2013

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Direct ab initio study on the rate constants of radical C2(A 3Π(u)) + C3H8 reaction.
Rui-Ping Huo, Xiang Zhang, Xu-Ri Huang, Ji-Lai Li, Chia-Chung Sun

J Mol Model· March 2013

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Insights into the thermal stabilization and conformational transitions of DNA by hyperthermophile protein Sso7d: molecular dynamics simulations and MM-PBSA analysis.
Lin Chen, Qing-Chuan Zheng, Li-Ying Yu, Wen-Ting Chu, Ji-Long Zhang, Chia-Chung Sun

J Biomol Struct Dyn· January 2013

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Structural and dynamic basis of human cytochrome P450 7B1: a survey of substrate selectivity and major active site access channels.
Ying-Lu Cui, Ji-Long Zhang, Qing-Chuan Zheng, Rui-Juan Niu, Yu Xu, Chia-Chung Sun

Chemistry· January 2013

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Influence of hyperthermophilic protein Cren7 on the stability and conformation of DNA: insights from molecular dynamics simulation and free energy analysis.
Lin Chen, Ji-Long Zhang, Li-Ying Yu, Qing-Chuan Zheng, Wen-Ting Chu, Chia-Chung Sun

J Phys Chem B· October 2012

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Mechanism insights of ethane C-H bond activations by bare [Fe(III)═O]+: explicit electronic structure analysis.
Xiao-Li Sun, Xu-Ri Huang, Ji-Lai Li, Rui-Ping Huo, Chia-Chung Sun

J Phys Chem A· February 2012

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Theoretical mechanistic study of the reaction of the methylidyne radical with methylacetylene.
Lili Zhang, Hui-Ling Liu, Guang-Hui Yang, Xu-Ri Huang, Yan Li, Yan-Bo Sun, Chia-Chung Sun

J Mol Model· December 2011

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Ab initio investigation on ion-associated species and association process in aqueous Na2SO4 and Na2SO4/MgSO4 solutions.
Hao Zhang, Song Wang, Chia-Chung Sun

J Chem Phys· August 2011

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Evolution of lone pair of excess electrons inside molecular cages with the deformation of the cage in e2@C60F60 systems.
Yin-Feng Wang, Wei Chen, Guang-Tao Yu, Zhi-Ru Li, Di Wu, Chia-Chung Sun

J Comput Chem· July 2011

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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).
Guangtao Yu, Xu-Ri Huang, Wei Chen, Chia-Chung Sun

J Comput Chem· July 2011

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Direct ab initio dynamics study of radical C4H (X̃2Σ+) + CH4 reaction.
Rui-Ping Huo, Xiang Zhang, Xu-Ri Huang, Ji-Lai Li, Chia-Chung Sun

J Phys Chem A· April 2011

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Electric field-driven acid-base chemistry: proton transfer from acid (HCl) to base (NH3/H2O).
Zhong-Jun Zhou, Xiao-Ping Li, Zhen-Bo Liu, Zhi-Ru Li, Xu-Ri Huang, Chia-Chung Sun

J Phys Chem A· March 2011

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Beryllium and boron decoration forms planar tetracoordinate carbon strips at the edge of graphene nanoribbons.
Bo Xiao, Yi-hong Ding, Chia-chung Sun

Phys Chem Chem Phys· February 2011

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Exceptionally large second-order nonlinear optical response in donor-graphene nanoribbon-acceptor systems.
Zhong-Jun Zhou, Xiao-Ping Li, Fang Ma, Zhen-Bo Liu, Zhi-Ru Li, Chia-Chung Sun

Chemistry· February 2011

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How does a double-cage single molecule confine an excess electron? Unusual intercage excess electron transfer transition.
Yin-Feng Wang, Zhi-Ru Li, Di Wu, Ying Li, Chia-Chung Sun

J Phys Chem A· November 2010

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Theoretical investigation of the interaction between carbon monoxide and carbon nanotubes with single-vacancy defects.
Bo Xiao, Jing-xiang Zhao, Yi-hong Ding, Chia-chung Sun

Chemphyschem· November 2010

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Push-pull electron effects of the complexant in a Li atom doped molecule with electride character: a new strategy to enhance the first hyperpolarizability.
Zhen-Bo Liu, Zhong-Jun Zhou, Ying Li, Zhi-Ru Li, Rong Wang, Chia-Chung Sun

Phys Chem Chem Phys· September 2010

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Reaction mechanism of CH + C(3)H(6): a theoretical study.
Yan Li, Hui-Ling Liu, Zhong-Jun Zhou, Xu-Ri Huang, Chia-Chung Sun

J Phys Chem A· September 2010

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Möbius basket molecule: structure and properties.
Yin-Feng Wang, Zhuo Li, Ying Li, Zhi-Ru Li, Zong-Jun Li, Chia-Chung Sun

Phys Chem Chem Phys· August 2010

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Theoretical investigation on the origin of yellow-green firefly bioluminescence by time-dependent density functional theory.
Chun-Gang Min, Ai-Min Ren, Jing-Fu Guo, Lu-Yi Zou, John D Goddard, Chia-Chung Sun

Chemphyschem· July 2010

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CASSCF/CASPT2 calculation of the low-lying electronic states of the CH3Se neutral radical and its cation.
Ming-Xing Song, Zeng-Xia Zhao, Fu-Quan Bai, Yue-Jie Liu, Hong-Xing Zhang, Chia-Chung Sun

J Phys Chem A· July 2010

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A theoretical study of the low-lying electronic states of the AlCCH radical and its ions.
Yue-Jie Liu, Zeng-Xia Zhao, Ming-Xing Song, Hong-Xing Zhang, Chia-Chung Sun

J Phys Chem A· April 2010

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