Works by Sun, Chia-Chung

Results: 68

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 HN-(3,3)ZGNR-NO.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 9, p. 3983, doi. 10.1007/s00894-013-1934-5

By:

Bai, Yang;
Zhou, Zhong-Jun;
Wang, Jia-Jun;
Li, Ying;
Wu, Di;
Chen, Wei;
Li, Zhi-Ru;
Sun, Chia-Chung

Publication type:

Article

Influence of C-terminal tail deletion on structure and stability of hyperthermophile Sulfolobus tokodaii RNase HI.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2647, doi. 10.1007/s00894-013-1816-x

By:

Chen, Lin;
Zhang, Ji-Long;
Zheng, Qing-Chuan;
Chu, Wen-Ting;
Xue, Qiao;
Zhang, Hong-Xing;
Sun, Chia-Chung

Publication type:

Article

Direct ab initio study on the rate constants of radical C(AΠ) + CH reaction.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1009, doi. 10.1007/s00894-012-1616-8

By:

Huo, Rui-Ping;
Zhang, Xiang;
Huang, Xu-Ri;
Li, Ji-Lai;
Sun, Chia-Chung

Publication type:

Article

Theoretical mechanistic study of the reaction of the methylidyne radical with methylacetylene.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 12, p. 3173, doi. 10.1007/s00894-011-0979-6

By:

Zhang, Lili;
Liu, Hui-ling;
Yang, Guang-Hui;
Huang, Xu-ri;
Li, Yan;
Sun, Yan-bo;
Sun, Chia-chung

Publication type:

Article

Theoretical Investigation of the Interaction between Carbon Monoxide and Carbon Nanotubes with Single-Vacancy Defects.

Published in:

ChemPhysChem, 2010, v. 11, n. 16, p. 3505, doi. 10.1002/cphc.201000325

By:

Xiao, Bo;
Zhao, Jing-xiang;
Ding, Yi-hong;
Sun, Chia-chung

Publication type:

Article

Theoretical Investigation on the Origin of Yellow-Green Firefly Bioluminescence by Time-Dependent Density Functional Theory.

Published in:

ChemPhysChem, 2010, v. 11, n. 10, p. 2199, doi. 10.1002/cphc.200900821

By:

Min, Chun-Gang;
Ren, Ai-Min;
Guo, Jing-Fu;
Zou, Lu-Yi;
Goddard, John D.;
Sun, Chia-Chung

Publication type:

Article

C68 Fullerene Isomers, Anions, and their Metallofullerenes: Charge-Stabilizing Different Isomers.

Published in:

ChemPhysChem, 2008, v. 9, n. 3, p. 454, doi. 10.1002/cphc.200700616

By:

Chen, De-Li;
Tian, Wei Quan;
Feng, Ji-Kang;
Sun, Chia-Chung

Publication type:

Article

Structures and Electronic Properties of C56Cl8 and C56Cl10 Fullerene Compounds.

Published in:

ChemPhysChem, 2007, v. 8, n. 16, p. 2386, doi. 10.1002/cphc.200700405

By:

Chen, De-Li;
Tian, Wei Quan;
Feng, Ji-Kang;
Sun, Chia-Chung

Publication type:

Article

Structures, Stabilities, and Electronic and Optical Properties of C58 Fullerene Isomers, Ions, and Metallofullerenes.

Published in:

ChemPhysChem, 2007, v. 8, n. 7, p. 1029, doi. 10.1002/cphc.200600785

By:

Chen, De-Li;
Tian, Wei Quan;
Feng, Ji-Kang;
Sun, Chia-Chung

Publication type:

Article

Design of the Sandwich-like Compounds Based on the All-Metal Aromatic Unit Al.

Published in:

ChemPhysChem, 2006, v. 7, n. 12, p. 2478, doi. 10.1002/cphc.200600564

By:

Yang, Li-ming;
Ding, Yi-hong;
Sun, Chia-chung

Publication type:

Article

Cyanomethylidyne: A Reactive Carbyne Radical.

Published in:

ChemPhysChem, 2006, v. 7, n. 3, p. 710, doi. 10.1002/cphc.200500548

By:

Wang, Jian;
Ding, Yi-hong;
Sun, Chia-chung

Publication type:

Article

Calculations of the Rate Constants for the Hydrogen Abstraction Reactions C2H3+CH4→C2H4+CH3 and C2H3+C2H6→C2H4+C2H5

Published in:

ChemPhysChem, 2002, v. 3, n. 7, p. 625, doi. 10.1002/1439-7641(20020715)3:7<625::AID-CPHC625>3.0.CO;2-A

By:

Liu, Gui-xia;
Li, Ze-sheng;
Xiao, Jing-fa;
Liu, Jing-yao;
Fu, Qiang;
Huang, Xu-ri;
Sun, Chia-chung;
Tang, Au-chin

Publication type:

Article

Direct ab initio dynamics study of rate constants and kinetic isotope effects for C 2 (A Π u ) + CH 3 OH reaction.

Published in:

Molecular Physics, 2012, v. 110, n. 18, p. 2205, doi. 10.1080/00268976.2012.668969

By:

Huo, Rui-Ping;
Zhang, Xiang;
Huang, Xu-Ri;
Li, Ji-Lai;
Sun, Chia-Chung

Publication type:

Article

Spectroelectrochemical studies of [Mo(dtc)4][Eu(dtc)4] and [Mo(dtc)4][Er(dtc)4].

Published in:

Chinese Journal of Chemistry, 1997, v. 15, n. 4, p. 318, doi. 10.1002/cjoc.19970150406

By:

Zhao, Yu-E;
Fu, Qing-Hong;
Zhang, Heng-Bin;
Li, Shu-Jia;
Sun, Chun-Ting;
Sun, Chia-Chung

Publication type:

Article

SiCNN-A New Stable Isomer with Si≡C Triple Bonding.

Published in:

Chemistry - A European Journal, 2001, v. 7, n. 7, p. 1539, doi. 10.1002/1521-3765(20010401)7:7<1539::AID-CHEM1539>3.0.CO;2-4

By:

Ding, Yi-hong;
Li, Ze-sheng;
Huang, Xu-ri;
Sun, Chia-chung

Publication type:

Article

Self-assembly of two-patch particles in solution: a Brownian dynamics simulation study.

Published in:

Molecular Simulation, 2014, v. 40, n. 6, p. 449, doi. 10.1080/08927022.2013.819430

By:

Li, Yang;
Zhu, You-Liang;
Li, Yan-Chun;
Qian, Hu-Jun;
Sun, Chia-Chung

Publication type:

Article

Computational modelling of novel inhibitors targeting the human GSTP1*D homology domain.

Published in:

Molecular Simulation, 2013, v. 39, n. 7, p. 550, doi. 10.1080/08927022.2012.755525

By:

Xu, Yu;
Zheng, Qing-chuan;
Yu, Li-ying;
Zhang, Hong-xing;
Sun, Chia-chung

Publication type:

Article

Evaporation- and surface-induced morphology of symmetric diblock copolymer thin films: a multibody dissipative particle dynamics study.

Published in:

Molecular Simulation, 2011, v. 37, n. 10, p. 875, doi. 10.1080/08927022.2011.569549

By:

Li, Yan-Chun;
Liu, Hong;
Huang, Xu-Ri;
Sun, Chia-Chung

Publication type:

Article

THE EFFECT OF VISCOSITY ON THE PHASE SEPARATION DYNAMICS OF BINARY IMMISCIBLE MIXTURE COUPLED WITH REVERSIBLE REACTION.

Published in:

International Journal of Modern Physics C: Computational Physics & Physical Computation, 2010, v. 21, n. 12, p. 1479, doi. 10.1142/S012918311001597X

By:

LI, HUI;
LIU, HONG;
LU, ZHONG-YUAN;
WANG, QIN;
SUN, CHIA-CHUNG

Publication type:

Article

On the irreducible tensor operators and the unitarily invariant decomposition of hermitian operators.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 2, p. 273, doi. 10.1002/qua.560290217

By:

Zeng, Zonghao;
Sun, Chia-Chung

Publication type:

Article

The projection operators of SU(2) and the Sanibel coefficients.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, p. 79, doi. 10.1002/qua.560280810

By:

Zeng, Zong-Hao;
Sun, Chia-Chung

Publication type:

Article

On the unitarily invariant decomposition of Hermitian operators.

Published in:

International Journal of Quantum Chemistry, 1984, v. 25, n. 6, p. 1045, doi. 10.1002/qua.560250609

By:

Sun, Chia-Chung;
Li, Xue-Qui;
Tang, Au-Chin

Publication type:

Article

Lie algebra and unitarily invariant decomposition of Hermitian operators.

Published in:

International Journal of Quantum Chemistry, 1984, v. 25, n. 4, p. 653, doi. 10.1002/qua.560250404

By:

Sun, Chia-Chung;
Li, Xue-Qui;
Tang, Au-Chin

Publication type:

Article

Lie groups and unitary transformations in ligand field theory.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 1, p. 169, doi. 10.1002/qua.560230117

By:

Sun, Chia-Chung;
Han, Yan-De;
Li, Be-Fu;
Li, Qian-Shu

Publication type:

Article

Symmetry analysis of sigmatropic rearrangements.

Published in:

International Journal of Quantum Chemistry, 1982, v. 22, n. 6, p. 1209, doi. 10.1002/qua.560220606

By:

Sun, Chia-Chung;
Sun, Wei-Guo;
Zhang, Jing-Chang;
Jin, Guang-Zhu

Publication type:

Article

Symmetry analysis of cycloadditions and electrocyclic reactions.

Published in:

International Journal of Quantum Chemistry, 1982, v. 22, n. 4, p. 665, doi. 10.1002/qua.560220402

By:

Sun, Chia-Chung;
Zhang, Jing-Chang;
Jin, Guang-Zhu;
Sun, Wei-Guo

Publication type:

Article

Lie algebra and molecular shell model. II.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, p. 305, doi. 10.1002/qua.560200833

By:

Sun, Chia-Chung;
Li, Bei-Foo;
Tang, Au-Chin

Publication type:

Article

Lie algebra and molecular shell model. I.

Published in:

International Journal of Quantum Chemistry, 1980, v. 18, p. 521, doi. 10.1002/qua.560180854

By:

Tang, Au-Chin;
Sun, Chia-Chung;
Li, Bei-Foo

Publication type:

Article

Evolution of lone pair of excess electrons inside molecular cages with the deformation of the cage in e.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 2012, doi. 10.1002/jcc.21792

By:

Wang, Yin-Feng;
Chen, Wei;
Yu, Guang-Tao;
Li, Zhi-Ru;
Wu, Di;
Sun, Chia-Chung

Publication type:

Article

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).

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 2005, doi. 10.1002/jcc.21789

By:

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

Publication type:

Article

Excess electron is trapped in a large single molecular cage C60F60.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 195, doi. 10.1002/jcc.21310

By:

WANG, YIN-FENG;
LI, ZHI-RU;
WU, DI;
SUN, CHIA-CHUNG;
GU, FENG-LONG

Publication type:

Article

Ab initio studies on isomers of macropolyhedral borane ions [B20H18]n (n = 0, –2, –4).

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 15, p. 1817, doi. 10.1002/jcc.20511

By:

Zhang, Jian;
Zhang, Mingyu;
Zhao, Yuanyuan;
Chen, Baoguo;
Sun, Chia-Chung

Publication type:

Article

Theoretical study for the reaction of CH3OCl with Cl atom.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 642, doi. 10.1002/jcc.20202

By:

He, Hong-Qing;
Liu, Jing-Yao;
Li, Ze-Sheng;
Sun, Chia-Chung

Publication type:

Article

Theoretical study on reaction mechanism of the fluoromethylene radical with nitrogen dioxide.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1888, doi. 10.1002/jcc.20121

By:

Zhang, Jia-Xu;
Liu, Jing-Yao;
Li, Ze-Sheng;
Sun, Chia-Chung

Publication type:

Article

Theoretical study and rate constant calculation for the reactions of SH (SD) with Cl2, Br2, and BrCl.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 184, doi. 10.1002/jcc.20159

By:

Wang, Li;
Liu, Jing-Yao;
Li, Ze-Sheng;
Sun, Chia-Chung

Publication type:

Article

Theoretical study on the mechanism of the 1CHCl + NO2 reactions.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 9, p. 1184, doi. 10.1002/jcc.20043

By:

Zhang, Jia-Xu;
Liu, Jing-Yao;
Li, Ze-Sheng;
Sun, Chia-Chung

Publication type:

Article

DFT and Ab initio direct dynamics studies on the hydrogen abstraction reactions of chlorine atoms with CH4− nF n ( n = 1-3).

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1456, doi. 10.1002/jcc.10165

By:

Xiao, Jing-Fa;
Li, Ze-Sheng;
Liu, Jing-Yao;
Sheng, Li;
Sun, Chia-Chung

Publication type:

Article

Direct ab initio dynamics study on the rate constants and kinetic isotope effect for the reactions of H atoms with GeD n(CH3)4− n ( n = 1-4).

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 14, p. 1366, doi. 10.1002/jcc.10137

By:

Wu, Yang;
Ding, Yi-Hong;
Xiao, Jing-Fa;
Li, Ze-Sheng;
Huang, Xu-Ri;
Sun, Chia-Chung

Publication type:

Article

Theoretical study on the mechanism of the 3CH2 + NO2 reaction.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 11, p. 1031, doi. 10.1002/jcc.10075

By:

Liu, Jian-Jun;
Ding, Yi-Hong;
Tao, Yu-Guo;
Feng, Ji-Kang;
Sun, Chia-Chung

Publication type:

Article

Theoretical study on the mechanism of the 1CHCl + NO reaction.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 6, p. 625, doi. 10.1002/jcc.10057

By:

Liu, Jian-Jun;
Ding, Yi-Hong;
Tao, Yu-Guo;
Feng, Ji-Kang;
Sun, Chia-Chung

Publication type:

Article

Theoretical study on reaction mechanism of the CF radical with nitrogen dioxide.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1907, doi. 10.1002/jcc.1141

By:

Tao, Yu-guo;
Ding, Yi-hong;
Liu, Jian-jun;
Li, Ze-sheng;
Huang, Xu-ri;
Sun, Chia-Chung

Publication type:

Article

The sol fraction and conversions in A aB b type polymerisation.

Published in:

Macromolecular Theory & Simulations, 1995, v. 4, n. 6, p. 1055, doi. 10.1002/mats.1995.040040604

By:

Xiao, Xing-cai;
Huang, Xu-ri;
Li, Ze-sheng;
Sun, Chia-chung;
Tang, Au-chin

Publication type:

Article

Intrinsic symmetry of the A AB b-type distribution.

Published in:

Macromolecular Theory & Simulations, 1994, v. 3, n. 3, p. 601, doi. 10.1002/mats.1994.040030307

By:

Xiao, Xing-cai;
Li, Ze-sheng;
Sun, Chia-chung;
Tang, Au-chin

Publication type:

Article

On the sol fraction of A a1 B b1−A a2 B b2 copolymerisations.

Published in:

Macromolecular Theory & Simulations, 1993, v. 2, n. 3, p. 371, doi. 10.1002/mats.1993.040020307

By:

Li, Ze-sheng;
Ba, Xin-wu;
Sun, Chia-chung;
Tang, Au-chin

Publication type:

Article

The kth radius of gyration for a polycondensation reaction with identical structural units A aB b.

Published in:

Macromolecular Theory & Simulations, 1992, v. 1, n. 2, p. 91, doi. 10.1002/mats.1992.040010204

By:

Li, Ze-sheng;
Ba, Xin-wu;
Sun, Chia-chung;
Tang, Au-chin

Publication type:

Article

Structural Characteristics and Large Non-Linear Optical Responses of New Alkaline Earth-Based Alkalides.

Published in:

Australian Journal of Chemistry, 2012, v. 65, n. 2, p. 138, doi. 10.1071/CH11334

By:

Fan, Li-Tao;
Li, Ying;
Wu, Di;
Li, Zhi-Ru;
Sun, Chia-Chung

Publication type:

Article

Structural and Dynamic Basis of Human Cytochrome P450 7B1: A Survey of Substrate Selectivity and Major Active Site Access Channels.

Published in:

Chemistry - A European Journal, 2013, v. 19, n. 2, p. 549, doi. 10.1002/chem.201202627

By:

Cui, Ying‐Lu;
Zhang, Ji‐Long;
Zheng, Qing‐Chuan;
Niu, Rui‐Juan;
Xu, Yu;
Zhang, Hong‐Xing;
Sun, Chia‐Chung

Publication type:

Article

Exceptionally Large Second-Order Nonlinear Optical Response in Donor-Graphene Nanoribbon-Acceptor Systems.

Published in:

Chemistry - A European Journal, 2011, v. 17, n. 8, p. 2414, doi. 10.1002/chem.201001727

By:

Zhou, Zhong-Jun;
Li, Xiao-Ping;
Ma, Fang;
Liu, Zhen-Bo;
Li, Zhi-Ru;
Huang, Xu-Ri;
Sun, Chia-Chung

Publication type:

Article

Direct dynamic study on the hydrogen abstraction reaction of H2CO with NCO.

Published in:

International Journal of Chemical Kinetics, 2009, v. 41, n. 6, p. 394, doi. 10.1002/kin.20417

By:

Sun, Hao;
Huang, Xu‐Ri;
Pan, Xiu‐Mei;
Wang, Rong‐Shun;
Sun, Chia‐Chung

Publication type:

Article

Dual-level direct dynamics study on the reactions of SH (SD) with F2.

Published in:

International Journal of Chemical Kinetics, 2005, v. 37, n. 11, p. 710, doi. 10.1002/kin.20124

By:

Wang, Li;
Liu, Jing‐yao;
Li, Ze‐Sheng;
Sun, Chia‐chung

Publication type:

Article