Year 2006

49. Effects of phase-breaking on long-range charge transfer in DNA partially-coherent-tunneling model study
Ping Han, Xin-Qi Li, Hou-Yu Zhang, Guo-Zhong He, Yi-Jing Yan. 
JOURNAL OF THEORETICAL AND COMPUTATIONAL CHEMISTRY, 2006, 5, 317.
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48. Electron transfer theory revisited: Quantum solvation effect
Ping Han, Rui-Xue Xu, Ping Cui, Yan Mo, Guo-Zhong He, Yi-Jing Yan. 
JOURNAL OF THEORETICAL AND COMPUTATIONAL CHEMISTRY, 2006, 5, 685.

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47. Kinetics & thermodynamics of electron transfer in debye solvents: an analytical and nonperturbative reduced density matrix theory
Ping Han, Rui-Xue Xu, Baiqing Li, Jian Xu, Ping Cui, Yan Mo, Yi-Jing Yan. 
JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110, 11438.

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46. Time-dependent wave-packet quantum scattering study of the reactions D+H2→H+HD and H+D2→D+HD
Li Yao, Li-Ping Ju, Tian-Shu Chu, Ke-Li Han. 
PHYSICAL REVIEW A, 2006, 74, 062715-1.

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45. High-throughput selection for heterogeneous catalysts
Kai Gao, Li-Wei Yuan, Li Wang. 
JOURNAL OF COMBINATORIAL CHEMISTRY, 2006, 8, 247.

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44. 飞秒强场中NO2的解离
Jing-Yi Zhu, Wei Guo, Yan-Qiu Wang, Li Wang. 
科学通报, 2006, 51, 641.

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43. Dissociation of NO2 in femtosecond intense fields
Jing-Yi Zhu, Wei Guo, Yan-Qiu Wang, Li Wang. 
CHINESE SCIENCE BULLETIN, 2006, 51, 1185.

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42. Fragmentation of dimethyl ether in femtosecond intense field
Jing-Yi Zhu, Wei Guo, Yan-Qiu Wang, Li Wang. 
CHEMICAL PHYSICS, 2006, 326, 571.

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41. Separation of different enantiomeric amino acids by capillary array electrophoresis
Jun Wang, Li Wang, Ji-Ling Bai. 
ANALYTICAL LETTERS, 2006, 39, 1429.

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40. 16通道毛细管阵列电泳对手性氨基酸分离条件的快速筛选
Jun Wang, Guang-Ming Sun, Li Wang, Ji-Ling Bai. 
分析化学, 2006, 34, 267.

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39. High-throughput screening for the asymmetric transformation reaction of L- to D-histidine by capillary array electrophoresis
Jun Wang, Kai-Ying Liu, Guang-Ming Sun, Ji-Ling Bai, Li Wang. 
ANALYTICAL CHEMISTRY, 2006, 78, 901.

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38. Attosecondresolution quantum dynamics between electrons and H2+ molecules
Jie Hu, Mei-Shan Wang, Ke-Li Han, Guo-Zhong He. 
PHYSICAL REVIEW A, 2006, 74, 063417-1.

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37. Strong vibrational enhancement of substantially endothermic reaction K+HF: A time-dependent quantum wave packet study
Ping-Ying Tang, Wei-Long Quan, Bi-Yu Tang, Ke-Li Han. 
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2006, 5, 243.

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36. 双原子分子多光子电离强场效应的含时波包动力学研究
Qing-Tian Meng, Chun-Hua Liu, Qing-Gang Zhang, Ke-Li Han. 
原子与分子物理学报, 2006, 23, 241.

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35. Transient absorption of the chlorophyll a in ethanol
Ying Shi, Ying-Zhen Xu, Xia-Lin Su, Sheng-Xian Lin, Ke-Li Han. 
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2006, 19, 6.

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34. SiHCl3-H2气相外延生长Si单晶反应机理的理论研究
Ren-An Sun, Xu Zhang, Ke-Li Han. 
高等学校化学学报, 2006, 27, 1695.

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33. Stereodynamics study of the N(4S)+O2(X3Σg-)→O(3P)+NO(X2Π) reaction
Jian-Jun Ma, Mao-Du Chen, Shu-Lin Cong, Ke-Li Han. 
CHEMICAL PHYSICS, 2006, 327, 529.

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32. Structural distortion and electronic properties of NiO under high pressure: an ab initio GGA+U study
Wei-Bing Zhang, Yu-Lin Hu, Ke-Li Han, Bi-Yu Tang.
JOURNAL OF PHYSICS CONDENSED MATTER, 2006, 18, 9691.

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31. Nonadiabatic effects in the H+D2 reaction
Rui-Feng Lu, Tian-Shu Chu, Yan Zhang, Ke-Li Han, A.J.C. Varandas, J.Z.H. Zhang.
JOURNAL OF CHEMICAL PHYSICS, 2006, 125, 133108-1.

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30. A binuclear isocyanide azadithiolatoiron complex relevant to the active site of Fe-only hydrogenases: synthesis, structure and electrochemical properties
Jun Hou,Xiao-Jun Peng,Ji-Feng Liu,Yun-Ling Gao,Xing Zhao,Shang Gao,Ke-Li Han.
EUROPEN JOURNAL OF INORGANIC CHEMISTRY 2006, 4679.

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29. A quantum wave packet dynamics study of the N(2D)+H2 reaction
Tian-Shu Chu, Ke-Li Han, António J. C. Varandas. 
JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110, 1666.

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28. Treating hydrogen bonding in ab initio calculation of biopolymers
Ye Mei, Ling Wu, Ke-Li Han, Zen-Hui Zhang. 
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2006, 106, 1267.

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27. A combined density functional theory and coupled cluster method investigation of the structural properties and stabilities of radical CH2CP and its isomers
Hai-Tao Yu, Ming-Xia Li, Ke-Li Han. 
JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110, 2411.

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26. Experimental and Theoretical Study of Reaction of OH with 1,3-Butadiene
Zhuang-Jie Li, P. Nguyen, M. F. de Leon, Jia-Hai Wang, Ke-Li Han, Guo-Zhong He.
JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110, 2698.

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25. The dynamics of NO radical formation in the UV 266 nm photodissociation of nitroethane
Ya-Min Li, Ju-Long Sun, Ke-Li Han, Guo-Zhong He. 
CHEMICAL PHYSICS LETTERS, 2006, 421, 232.

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24. Nonadiabatic reactant-product decoupling calculation for the
F(2P1/2)+H2 reaction

Yan Zhang, Ting-Xian Xie, Ke-Li Han, Zen-Hui Zhang. 
JOURNAL OF CHEMICAL PHYSICS, 2006, 124, 134301-1.

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23. Accurate rate constant and quantum effects for N(2D)+H2 reaction
António J.C. Varandas, Tian-Shu Chu, Ke-Li Han, Pedro J.S.B. Caridade. 
CHEMICAL PHYSICS LETTERS 2006, 421, 415.

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22. Control of emission by intermolecular fluorescence resonance energy transfer and intermolecular charge transfer
Meng-Tao Sun, Tönu Pullerits, Pär Kjellberg, Wichard J. D. Beenken, Ke-Li Han. 
JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110, 6324.

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21. S(1D)+D2反应的立体动力学理论研究
Zhi-Hong Zhang, Mao-Du Chen, Shu-Lin Cong, Ke-Li Han. 
物理化学学报, 2006, 22, 557.

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20. Density function study (DFT) of the L-proline-catalyzed alpha-aminoxylation of aldehydes reaction: The reaction mechanism and selectivity
Hong-Ming Wang, Chuan-Lu Yang, Ke-Li Han. 
STRUCTURAL CHEMISTRY, 2006, 17, 97.

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19. First principles quantum dynamics study reveals subtle resonance in polyatomic reaction: The case of F+CH4→HF+CH3
Tian-Shu Chu, Xin Zhang, Li-Ping Ju, Li Yao, Ke-Li Han, Ming-Liang Wang,
Zen-Hui Zhang. 
CHEMICAL PHYSICS LETTERS, 2006, 424, 243.

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18. Density functional theory investigation of product distribution following reaction of acrylonitrile on diamond(001)-2×1 surface
Lai-Bin Zhang, Ting-Qi Ren, Hong-Ming Wang, Mei-Shan Wang, Chuan-Lu Yang, Ke-Li Han. 
JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110, 23395.

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17. Photodissociation dynamics of the S2 state of CH3ONO: LIF observation of nascent OH State distributions
Xian-Fang Yue, Ju-Long Sun, Zhen-Feng Liu, Qiang Wei, Ke-Li Han. 
CHEMICAL PHYSICS LETTERS, 2006, 426, 57.

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16. Correlation quantum dynamics between an electron and D2+ molecule with attosecond resolution–Reply
Jie Hu, Ke-Li Han, Guo-Zhong He. 
PHYSICAL REVIEW LETTERS, 2006, 97, 049302.

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15. Pressure dependence of exchange interactions in NiO
Wei-Bing Zhang, Yu-Lin Hu, Ke-Li Han, Bi-Yu Tang. 
PHYSICAL REVIEW B, 2006, 74, 054421.

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14. Dynamics of X+CH4(X=H,O,Cl) reactions: How reliable is transition state theory for fine-tuning potential energy surfaces
A. J. C. Varandasa, P. J. S. B. Caridade, Zen-Hui Zhang, Q. Cui, Ke-Li Han. 
JOURNAL OF CHEMICAL PHYSICS, 2006, 125, 064312-1.

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13. 电子与D2分子的相关量子动力学的理论研究
Jie Hu, Ke-Li Han, Guo-Zhong He. 
物理, 2006, 35, 726.

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12. The peculiar electronic structure of the di-metallocene: The evidence for the stability and the character of metal–metal bond
Hong-Ming Wang, Chuan-Lu Yang, Bo-Shun Wan, Ke-Li Han. 
JOURNAL OF THEORETICAL AND COMPUTATIONAL CHEMISTRY, 2006, 5(特刊), 461.

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11. Photo-induced intra-complex reactions in Ca+-Pyridine
Dong-Sheng Wang, Ke-Li Han, Shi-He Yang. 
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2006, 19, 123.

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10. The time-dependent quantum wave packet approach to the electronically nonadiabatic processes in chemical reactions
Tian-Shu Chu, Yan Zhang, Ke-Li Han. 
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 2006, 25, 201.

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9. High-order symplectic integration in quasi-classical trajectory simulation: case study for O(1D)+H2
Xin Zhang, Ke-Li Han. 
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2006, 106, 1815.

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8. Se-CO-H2O体系生成H2Se的反应机理研究
Jing Li, Yong-Quan Qu, Ke-Li Han, Shi-Wei Lu, Guo-Zhong He. 
高等学校化学学报, 2006, 27, 708.

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7. Direct dynamics investigation on mechanism of reaction between trichloride and H radical
Yan Qi, Xiao-Fang Chen, Ke-Li Han. 
JOURNAL OF THEORETICAL AND COMPUTATIONAL CHEMISTRY, 2006, 5, 51.

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6. The molecular structure and vibrational spectra of corrolazine metal complexes (CzM) by density functional theory
Hong-Ming Wang, Chuan-Lu Yang, Zhi-Hong Zhang, Mei-Shan Wang, Ke-Li Han. 
MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2006, 64, 795.

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5. Preparation and catalytic use of the solid acid SO42-/Fe2O3-MxOy for the reaction of crotonaldehyde with n-butanol
Hong-Ming Wang, Jing-Shi Xu, Rong-Hua Xiao, Hui-Zong Zheng. 
JOURNAL OF MOLECULAR CATALYSIS A, 2006, 248, 70.

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4. Direct dynamics study on CH2O+CH3→CHO+CH4 reaction
Yan Qi, Ke-Li Han. 
Chinese Chemical Letters, 2006, 17, 565.

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3. Ab initio study of the H+ClONO2 reaction
Xiao-Fang Chen, Xin Zhang, Ke-Li Han, António J. C. Varandas. 
CHEMICAL PHYSICS LETTERS, 2006, 421, 453.

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2. Field-assisted dissociative ionization of CH2I2 induced by femtosecond laser field
Yan-Qiu Wang, Jing-Yi Zhu, Li Wang, Shu-Lin Cong. 
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2006, 106, 1138.

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1. Theoretical study of the mechanism of acetaldehyde hydroxylation by compound I of CYP2E1
Yong Wang, Hong-Ming Wang, Yong-Hua Wang, Chuan-Lu Yang, Ling Yang,
Ke-Li Han. 
JOURNAL OF PHYSICAL CHEMISTRY B 2006, 110, 6154.

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