Volume 50; Issue 3B

Journal of the Chinese Chemical Society

Volume 50; Issue 3B

1

A DFT/B3LYP Computational Study of Boron-Nitride Nanotubes

Dai, Bai-Qing, Zhang, Gui-Ling, Zhao, Jing-Xiang

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 255 KB

english, 2003

2

Theoretical Study on Intermolecular Interactions of Methyl Azide Dimers

Xia, Qi-Ying, Xiao, He-Ming, Ju, Xue-Hai, Tan, Jin-Zhi, Gong, Xue-Dong, Ji, Guang-Fu

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 85 KB

english, 2003

3

Theoretical Study of Photosynthetic Light-Harvesting Processes: Application of Time-Dependent Density Functional Theory

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 120 KB

english, 2003

4

Computational Studies of the Growth Mechanism of Small Fullerenes: A Ring-Stacking Model

Lin, Wen-Hsin, Mishra, Rama K., Lin, Ying-Ting, Lee, Shyi-Long

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 175 KB

english, 2003

5

A Theoretical Study of N-methlyformamide Photolysis

Chen, Xue-Bo, He, Hong-Yuan, Fang, Wei-Hai

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 108 KB

english, 2003

6

The Valence Bond Calculations on Conjugated Hydrocarbons of Medium to Infinite Sizes

Ma, Jing, Li, Shuhua, Liu, Chungen, Jiang, Yuansheng

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 114 KB

english, 2003

7

Single Molecule Spectroscopy

Latychevskaia, Tatiana Y U., Liang, Kuo Kan, Hayashi, Michitoshi, Chang, Chung-Hung, Renn, Alois, Wild, Ur S. P., Hsu, Jui-Hung, Chang, Ta-Chau, Lin, Sheng Hsien

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 1.58 MB

english, 2003

8

Experimental and Theoretical Studies of Quantum Beats in Fluorescence

Chang, C. H., Huang, Cheng-Liang, Ni, Chi-Kung, Dai, H. L., Hayashi, M., Liang, K. K., Kung, Andy, Chen, I. C., Lin, S. H.

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 201 KB

english, 2003

9

Modeling the Binding and Inhibition Mechanism of Nucleotides and Sulfotransferase Using Molecular Docking

Lin, En-Shyh, Yang, Yuh-Shyong, Yang, Jinn-Moon

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 226 KB

english, 2003

10

A Detailed Theoretical Study of TiC(001) Relaxed Surface

Zhang, Y. F., Li, J. Q.

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 245 KB

english, 2003

11

A Molecular Dynamics Simulation Study on Ion-Conducting Polymer sPBI-PS(Li + )

Yang, Hsiao-Ching, Huang, Qiang, Hua, Chih-Yu, Lan, Yi-Kang, Chen, Cheng-Lung

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 455 KB

english, 2003

12

Theoretical Study on the Formation Mechanism of Resonance States for the Na + I 2 → Na + + I 2− System

Cai, Zhengting, Ma, Wanyong, Sun, Xiaomin, Feng, Dacheng, Zhang, Donghui

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 78 KB

english, 2003

13

Theoretical Study of the Inter-ionic Hydrogen Bonding in the GZT Molecular System

Chen, Cheng, Liu, Min-Hsien, Cheng, Sou-Ro, Wu, Lung-Shing

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 271 KB

english, 2003

14

Unified Semiclassical Theory for the Nonadiabatic Transition

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 117 KB

english, 2003

15

Theoretical Study on the Decomposition of NO via Dimer in the Presence of Cu

Sun, Yueming, Zhang, Yuan, Cao, Ainian, Liu, Juzheng

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 53 KB

english, 2003

16

Theoretical Calculations on Vibrational Frequencies and Absorption Spectra of S 1 and S 2 States of Pyridine

Wu, De-Yin, Hayashi, Michitoshi, Shiu, Ying-Jen, Liang, Kuo-Kan, Chang, Chung-Hung, Lin, Sheng-Hsien

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 129 KB

english, 2003

17

New Basis Sets for Lanthanide and Actinide Energy-consistent Small-core Pseudopotentials

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 117 KB

english, 2003

18

Density-Functional-Theory Calculation of Semiconducting Carbon Nanotubes under an External Electric Field

Tien, Li-Gan, Liaw, Tsong-Ming, Li, Feng-Yin, Lin, Sheng-Hsien, Lee, Ming-Hsien, Clark, Steward

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 71 KB

english, 2003

19

Integral Representation of Heisenberg Operators and the Semiclassical Approximation

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 57 KB

english, 2003

20

Magnetic Exchange Interaction in [BNITPhOPr] and [Cu(Cl 2 CHCO 2 ) 2 (NITpPy) 2 (H 2 O)]: A Density Functional Theory Study

Ren, Jie, Wei, Hai-Yan, Wang, Fan, Chen, Zhi-Da, Zhao, Qi-Hua

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 175 KB

english, 2003

21

Computation of the Protein Structure Entropy and Its Applications to Protein Folding Processes

Chan, Chen-Hsiung, Lyu, Ping-Chiang, Hwang, Jenn-Kang

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 194 KB

english, 2003

22

Structural Symmetry Study of Some Protonated Dimer Systems

Liao, Hsin-Yi, Chu, San-Yan

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 68 KB

english, 2003

23

Theoretical Investigation of the Spin-dependent Exciton Formation Rates in Polymeric Light-emitting Diodes

Shuai, Zhigang, Yin, Shiwei, Chen, Liping, Ye, Aijun, Beljonne, David, Brédas, Jean-Luc

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 162 KB

english, 2003

24

Theoretical Study of the X+YCl (X, Y=H, D) Reactions

Yao, Li, Han, Ke-Li, Song, He-Shan, Zhang, Dong-Hui

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 198 KB

english, 2003

25

Theoretical Study of the Fragmentation of Glycine Radical Cation

Lu, Hsiu-Feng, Li, Feng-Yin, Lin, S. H.

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 174 KB

english, 2003

26

Bifurcation Analysis of the Trans ↔ Cis Rotation of Monorotor Molecules

Cheng, Hsiu-Yao, Lai, Chi-Jung, Chang, Shyang

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 107 KB

english, 2003

27

Clustering, Saturated Vapors, and the Atmosphere

Slanina, Zdenêk

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 56 KB

english, 2003

28

Computations on a Series of Substituted Quinolines

Slanina, Zdenêk, Hsu, Ming-Ann, Chow, Tahsin J.

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 53 KB

english, 2003

29

Comparison of Different Polarization Schemes in Open-shell Relativistic Density Functional Calculations

Wang, Fan, Liu, Wenjian

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 89 KB

english, 2003

30

An Alternate Mathematical Model for the TAP Technique for Numerical Integration

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 51 KB

english, 2003

31

Density Functional Theory Studies of Adsorption and Vibrational Spectra of Hydrogen on the Rh(111) Surface

Lai, Wenzhen, Xiao, Haiyan, Xie, Daiqian

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 88 KB

english, 2003

32

Density Functional Study of the Effect of SiH 4 /GeH 4 and Si(001)/Ge(001) on Gas-Surface Reactivity during Initial Dissociative Adsorption

Lin, Jyh Shing, Lee, Lien-Feng, Chou, Wen-Chi

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 160 KB

english, 2003

33

σπ Scheme in Atom-bond Electronegativity Equalization Method

Yang, Zhong-Zhi, Cong, Yao, Zhao, Dong-Xia, Wang, Chang-Cheng, Bao, Xin-He

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 101 KB

english, 2003

34

A Theoretical Study of Face Selectivity in the Michael Addition of a Grignard Reagent with 5-Substituted-2-dicyanomethyleneadamantanes

Wu, Pei-Fang, Wang, I-Ting, Lu, Hsiu-Feng, Yao, Ching-Fa, Sun, Ying-Chieh

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 63 KB

english, 2003

35

Theoretical Chemical Study on NO Interaction with Cu

Zhang, Yuan, Sun, Yueming, Cao, Ainian, Liu, Juzheng

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 86 KB

english, 2003

36

Calibration of Relativistic Energy-Consistent Small-Core Pseudopotentials for 3d-Transition Metals

Sheu, Jeng-Horng, Lee, Shyi-Long, Dolg, Michael

Journal:

Journal of the Chinese Chemical Society

Year:

2003

Language:

english

File:

PDF, 86 KB

english, 2003