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1

Structural and electronic properties of boron-doped lithium clusters: Ab initio and DFT studies

Ying Li, Di Wu, Zhi-Ru Li, Chia-Chung Sun

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 347 KB

english, 2007

2

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

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

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 2.04 MB

english, 2012

3

Cyanomethylidyne: A Reactive Carbyne Radical

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

Journal:

Year:

2006

Language:

english

File:

PDF, 473 KB

english, 2006

4

Theoretical Studies of the Electronic Structure and Spectroscopic Properties of [Ru(Htcterpy)(NCS)3]3–

Ming-Xia Li, Hong-Xing Zhang, Xin Zhou, Qing-Jiang Pan, Hong-Gang Fu, Chia-Chung Sun

Journal:

European Journal of Inorganic Chemistry

Year:

2007

Language:

english

File:

PDF, 219 KB

english, 2007

5

Excess electron is trapped in a large single molecular cage C60F60

Yin-Feng Wang, Zhi-Ru Li, Di Wu, Chia-Chung Sun, Feng-Long Gu

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 770 KB

english, 2010

6

Theoretical study on the stability of the novel B32 isomers and their metal-poly-boron MB32 cluster

Yuan-yuan Zhao, Ming-yu Zhang, Bao-guo Chen, Jian Zhang, Chia-Chung Sun

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 402 KB

english, 2006

7

Extraordinary superatom containing double shell nucleus: Li(HF)3Li connected mainly by intermolecular interactions

Xiao-Ying Sun, Zhi-Ru Li, Di Wu, Chia-Chung Sun

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 173 KB

english, 2007

8

The lithium-orientation effect on the hyperpolarizability in the short zigzag-edged monolithiated aza-Möbius graphene ribbon [2,7] isomers

Yin-Feng Wang, Yi Wang, Zhi-Ru Li, Zhuo Li, Hong-Liang Xu, Chia-Chung Sun

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 542 KB

english, 2011

9

The crystallization of low-density polyethylene: a molecular dynamics simulation

Xiu-bin Zhang, Ze-sheng Li, Zhong-yuan Lu, Chia-Chung Sun

Journal:

Year:

2002

Language:

english

File:

PDF, 168 KB

english, 2002

10

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

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

Journal:

Molecular Simulation

Year:

2014

Language:

english

File:

PDF, 614 KB

english, 2014

11

The Structure and the Large Nonlinear Optical Properties of Li@Calix[4]pyrrole

Chen, Wei, Li, Zhi-Ru, Wu, Di, Li, Ying, Sun, Chia-Chung, Gu, Feng Long

Journal:

Journal of the American Chemical Society

Year:

2005

Language:

english

File:

PDF, 112 KB

english, 2005

12

Direct Dynamics Study on Hydrogen Abstraction Reaction of CF 3 CF 2 CH 2 OH with OH Radical

Wang, Ying, Liu, Jing-yao, Li, Ze-sheng, Wang, Li, Wu, Jia-yan, Sun, Chia-chung

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 351 KB

english, 2006

13

Multiscale Simulation Study on the Curing Reaction and the Network Structure in a Typical Epoxy System

Liu, Hong, Li, Min, Lu, Zhong-Yuan, Zhang, Zuo-Guang, Sun, Chia-Chung, Cui, Tian

Journal:

Year:

2011

Language:

english

File:

PDF, 4.19 MB

english, 2011

14

DISSIPATIVE PARTICLE DYNAMICS SIMULATION STUDY ON CONTROLLING MOLECULAR WEIGHT DISTRIBUTION IN EMULSION POLYMERIZATION

ZHANG, JING-MING, LI, HUI, LIU, HONG, SUN, CHIA-CHUNG

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 372 KB

english, 2011

15

Characterization of solvated electrons in hydrogen cyanide clusters: (HCN)[sub n][sup −] (n=3, 4)

Wu, Di, Li, Ying, Li, Zhuo, Chen, Wei, Li, Zhi-Ru, Sun, Chia-Chung

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 630 KB

english, 2006

16

Theoretical study of silicon–sulfur clusters (SiS2)n− (n=1–6)

Su-Fan Wang, Ji-Kang Feng, Chia-Chung Sun, Peng Liu, Zhen Gao, Fan-Ao Kong

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 312 KB

english, 2001

17

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

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

Journal:

Year:

2002

Language:

english

File:

PDF, 322 KB

english, 2002

18

SiCNN—A New Stable Isomer with Si≡C Triple Bonding

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

Journal:

Chemistry - A European Journal

Year:

2001

Language:

english

File:

PDF, 139 KB

english, 2001

19

Sandwich-like Compounds Based on the All-Metal Aromatic Unit Al42− and the Main-Group Metals M (M=Li, Na, K, Be, Mg, Ca)

Li-Ming Yang, Yi-Hong Ding, Chia-Chung Sun

Journal:

Chemistry - A European Journal

Year:

2007

Language:

english

File:

PDF, 1.01 MB

english, 2007

20

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

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

Journal:

Chemistry - A European Journal

Year:

2011

Language:

english

File:

PDF, 785 KB

english, 2011

21

ChemInform Abstract: Theoretical Study on Structures and Stability of Si2P2 Isomers.

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

Journal:

Year:

2000

File:

PDF, 25 KB

2000

22

An ab initio Prediction of the Extraordinary Static First Hyperpolarizability for the Electron-Solvated Cluster (FH)2{e}(HF).

Ying Li, Zhi-Ru Li, Di Wu, Rui-Yan Li, Xi-Yun Hao, Chia-Chung Sun

Journal:

Year:

2004

File:

PDF, 53 KB

2004

23

Proton Transfer of NH3—HCl Catalyzed by Only One Molecule

Ru-Jiao Li, Zhi-Ru Li, Di Wu, Wei Chen, Ying Li, Bing-Qiang Wang, Chia-Chung Sun

Journal:

Year:

2005

File:

PDF, 15 KB

2005

24

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

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

Journal:

Chinese Journal of Chemistry

Year:

1997

Language:

english

File:

PDF, 448 KB

english, 1997

25

Theoretical study on second-order nonlinear optical properties of unsymmetric bis (phenylethynyl) benzene series derivatives

Fu Wei, Feng Ji-Kang, Yu Kun-Qian, Ren Ai-Min, Cui Meng, Li Yao-Xian, Sun Chia-Chung

Journal:

Chinese Journal of Chemistry

Year:

2000

Language:

english

File:

PDF, 408 KB

english, 2000

26

Off-diagonal long-range order of the wave function in terms of the alternate molecular bonding geminals

LÜ Wen-Cai, Sun Chia-Chung

Journal:

Chinese Journal of Chemistry

Year:

2000

Language:

english

File:

PDF, 322 KB

english, 2000

27

Theoretical Study of the Reactions of CF3OCHF2 with the Hydroxyl Radical and the Chlorine Atom

Jia-yan Wu, Jing-yao Liu, Ze-sheng Li, Chia-chung Sun

Journal:

Year:

2004

Language:

english

File:

PDF, 305 KB

english, 2004

28

A Barrier-Free Nonatomic Radical–Molecule Reaction: CCN+CH4

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

Journal:

Year:

2005

Language:

english

File:

PDF, 121 KB

english, 2005

29

The Trigonal Bipyramidal MN3M Species: A New Kind of Aromatic Complex Containing a Multiple-Fold Aromatic N3 Subunit

Ying Li, Zhi-Ru Li, Di Wu, Wei Chen, Chia-Chung Sun

Journal:

Year:

2005

Language:

english

File:

PDF, 315 KB

english, 2005

30

Novel Superalkali Superhalogen Compounds (Li3)+(SH)− (SH=LiF2, BeF3, and BF4) with Aromaticity: New Electrides and Alkalides

Fang-Fang Wang, Zhi-Ru Li, Di Wu, Xiao-Ying Sun, Wei Chen, Ying Li, Chia-Chung Sun

Journal:

Year:

2006

Language:

english

File:

PDF, 281 KB

english, 2006

31

Theoretical Dynamic Studies on the Reaction of CH3C(O)CH3−nFn with the Hydroxyl Radical and the Chlorine Atom

Yue-Meng Ji, Li Wang, Ze-sheng Li, Jing-yao Liu, Chia-chung Sun

Journal:

Year:

2006

Language:

english

File:

PDF, 231 KB

english, 2006

32

Design of the Sandwich-like Compounds Based on the All-Metal Aromatic Unit Al3−

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

Journal:

Year:

2006

Language:

english

File:

PDF, 297 KB

english, 2006

33

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

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

Journal:

Year:

2007

Language:

english

File:

PDF, 478 KB

english, 2007

34

Structures and Electronic Properties of C56Cl8 and C56Cl10 Fullerene Compounds

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

Journal:

Year:

2007

Language:

english

File:

PDF, 331 KB

english, 2007

35

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

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

Journal:

Year:

2008

Language:

english

File:

PDF, 522 KB

english, 2008

36

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

Journal:

Year:

2010

Language:

english

File:

PDF, 410 KB

english, 2010

37

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

Dr. Bo Xiao, Dr. Jing-xiang Zhao, Prof. Yi-hong Ding, Prof. Chia-chung Sun

Journal:

Year:

2010

Language:

english

File:

PDF, 403 KB

english, 2010

38

A Theoretical Study on Structures, Bonding Energies and Aromaticity of Two New Series of Dinuclear Phosphametallocenes: (η5-P5)MM′(η5-P5) and (η5-C5H5)MM′(η5-P5) (M, M′ = Zn, Cd)

Zi-Zhong Liu, Wei Quan Tian, Ji-Kang Feng, Gang Zhang, Wei-Qi Li, Yan-Hong Cui, Chia-Chung Sun

Journal:

European Journal of Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 269 KB

english, 2006

39

Theoretical Study on a Class of Organometallic Complexes Based on All-Metal Aromatic Ga3– Through Sandwiching Stabilization

Li-ming Yang, Xiao-ping Li, Yi-hong Ding, Chia-chung Sun

Journal:

European Journal of Inorganic Chemistry

Year:

2008

Language:

english

File:

PDF, 574 KB

english, 2008

40

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

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

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 852 KB

english, 2002

41

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

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

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 525 KB

english, 2002

42

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)

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

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 177 KB

english, 2002

43

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

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

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 168 KB

english, 2002

44

Dual-level direct dynamics studies for the reactions of dimethyl ether with hydrogen atom and methyl radical

Jia-Yan Wu, Jing-Yao Liu, Ze-Sheng Li, Xu-Ri Huang, Chia-Chung Sun

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 120 KB

english, 2003

45

Ab initio direct dynamics studies on the reaction of H atom with CH3CH2Cl

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

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 240 KB

english, 2004

46

Theoretical study on the rate constants for the C2H5 + HBr → C2H6 + Br reaction

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

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 107 KB

english, 2004

47

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

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 153 KB

english, 2004

48

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

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

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 308 KB

english, 2001

49

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

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

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 319 KB

english, 2004

50

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

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

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 308 KB

english, 2004

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