Year 2004

23. Structural Determinants of Steroids for Cytochrome P4503A4-Mediated Metabolism
Yong-Hua Wang, Ke-Li Han, Sheng-Li Yang, Ling Yang
JOURNAL OF MOLECULAR STRUCTURE (THEOCHEM), 2004, 710, 215.
PDF File 

22. Theoretical study on analytical potential function and spectroscopic parameters for CaF molecule
Chuan-Lu Yang, Xin Zhang, Ke-Li Han
JOURNAL OF MOLECULAR STRUCTURE (THEOCHEM), 2004, 678, 183.

PDF File 

21. Analytical potential energy function and spectroscopic parameters for the ground and excited states of NaH
Chuan-Lu Yang, Xin Zhang, Ke-Li Han
JOURNAL OF MOLECULAR STRUCTURE (THEOCHEM), 2004, 676, 209.

PDF File 

20. 传能反应 O(1D)+CO2(1g+) → O(3P)+CO2(1g+) 中间物机理的理论研究
Guang-Hui Yang, Xin Zhang, Qing-Tian Meng, Ke-Li Han, Jia-Zhong Sun
高等学校化学学报, 2004, 25, 689.

PDF File 

19. Computational study on the addition of HCN to methanimine catalyzed by formamidine and formamide
Jing Li, Ke-Li Han, Guo-Zhong He
JOURNAL OF MOLECULAR STRUCTURE (THEOCHEM), 2004, 713, 51.

PDF File 

18. Double Proton Transfer and One-Electron Oxidation Behaviors
in Double H-Bonded Glycinamide-Formamidine Complex and Comparison with Biological Base Pair

Ping Li, Yu-Xiang Bu, Hong-Qi Ai, Shi-Hai Yan, Ke-Li Han
JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108, 16976.

PDF File 

17. Photodissociation of ozone in the Hartley band: Fragment rotational quantum state distributions
Mei-Yu Zhao, Ke-Li Han, Guo-Zhong He, Zen-Hui Zhang
JOURNAL OF THEORETICAL AND COMPUTATIONAL CHEMISTRY 2004, 3, 443.

PDF File 

16. Nonadiabatic energy transfer studies of O(1D)+N2(X1Σg+)→   O(3P)+N2(X1Σg+) by time-dependent wave packet
Tian-Shu Chu, Ting-Xian Xie, Ke-Li Han
JOURNAL OF CHEMICAL PHYSICS, 2004, 121, 9352.

PDF File 

15. The nonadiabatic quantum dynamics of the F(2P1/2,2P3/2)+
HD reaction on modified Alexander, Stark, and Werner potential energy surfaces

Ting-Xian Xie, Yan Zhang, Ke-Li Han
CHEMICAL PHYSICS LETTERS, 2004, 398, 313.

PDF File 

14. The Semirigid Vibrating Rotor Target Model for Atom-polyatom Reaction: Application to F+CH2D2→CH2D/CHD2+DF/HF
Li Yao, Ke-Li Han, He-Shan Song, Zen-Hui Zhang
化学物理学报, 2004, 7, 339.

PDF File 

13. Quantum chemical study of surface reactions of glycine on the Si(100)-2×1 surface
Yong-Quan Qu, Yong Wang, Jing Li, Ke-Li Han
SURFACE SCIENCE, 2004, 569, 12.

PDF File 

12. Dissociative Adsorption of Methylsilane on the Si(100)-2×1 Surface
Yong-Quan Qu, Jing Li, Ke-Li Han
JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108, 15103.

PDF File 

11. 非绝热量子散射动力学
Ke-Li Han
物理化学学报, 2004, 20, 1032.

PDF File 

10. Quantum scattering calculation of the O(1D)+HBr reaction
Bi-Yu Tang, Qian-Kun Tang, Mao-Du Chen, Ke-Li Han, John Zen-Hui Zhang
JOURNAL OF CHEMICAL PHYSICS, 2004, 120, 8537.

PDF File 

9. Ab initio geometries, electronic structures of MgB2 molecule
Chuan-Lu Yang, Xin Zhang, Ke-Li Han
JOURNAL OF MOLECULAR STRUCTURE (THEOCHEM), 2004, 677, 11.

PDF File 

8. Theoretical study of the femtosecond-resolved photoelectron spectrum of the N2 molecule
Jie Hu, Qing-Tian Meng, Ke-Li Han
CHEMICAL PHYSICS LETTERS, 2004, 393, 393.

PDF File 

7. Photodissociation of Solvated Metal Cation Complexes
Mg+(OCNC2H5)n (n=1-3)

Ju-Long Sun, Hai-Chuan Liu, Hong-Ming Yin, Ke-Li Han, Shi-He Yang
JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108, 3947.

PDF File 

6. Photo-induced reactions in the gaseous metal ion-nucleobase complex Mg+–cytosine
Ju-Long Sun, Hai-Chuan Liu, Hong-Ming Wang, Ke-Li Han, Shi-He Yang
CHEMICAL PHYSICS LETTERS, 2004, 392, 285.

PDF File 

5. Theoretical Studies of Benzonitrile at the Si(100)-2×1 Surface
Yong-Quan Qu, Ke-Li Han
JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108, 8305.

PDF File 

4. Photodissociation of gaseous metal ion–nucleobase complexes: Mg+–uracil and Mg+–thymine
Hai-Chuan Liu, Ju-Long Sun, Yi-Hua Hu, Ke-Li Han, Shi-He Yang
CHEMICAL PHYSICS LETTERS, 2004, 389, 342.

PDF File 

3. Theoretical Study on the Formation Mechanism of Iso-CH2I-Cl
Guang-Hui Yang, Qing-Tian Meng, Xin Zhang, Ke-Li Han
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2004, 97, 719.

PDF File 

2. The investigation of spin–orbit effect for the F(2P)+ HD reaction
Yan Zhang, Ting-Xian Xie, Ke-Li Han
JOURNAL OF CHEMICAL PHYSICS, 2004, 120, 6000.

PDF File 

1. Direct measurement of conversion time of bacterio-chlorophyll a from the S3 to S1 state in pyridine solution
Ying Shi, Jian-Yong Liu, Ke-Li Han, Nan-Quan Lou
化学物理学报, 2004, 17, 1.

PDF File 

Copyright © 中国科学院大连化物所 复杂分子体系反应动力学研究组 1101组 版权所有