Year 2005

27. Structural determinants of steroids for cytochrome P450 3A4-mediated metabolism
Yong-Hua Wang, Ke-Li Han, Sheng-Li Yang, Ling Yang
JOURNAL OF MOLECULAR STRUCTURE (THEOCHEM), 2004, 710, 215.
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26. 紫外吸收光谱法在高通量筛选中的应用
Kai Gao, Li-Wei Yuan, Yuan-Xing Qiao, Ji-Ling Bai, Li Wang
催化学报, 2005, 26, 688.

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25. Capillary array electrophoresis for the research of asymmetric transformation reaction of L-proline to D-proline
Jun Wang, Kai-Ying Liu, Guang-Ming Sun, Ji-Ling Bai, Li Wang
JOURNAL OF SEPARATION SCIENCE, 2005, 28, 2551.

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24. Study of the molecular configuration and the dipole moment in fluorinated liquid crystals
Yu-Fang Liu, Heng Ma, Hou-Ju Xu, Jin-Feng Sun, Ke-Li Han
International Journal of Quantum Chemistry, 2005, 102, 415.

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23. Structural properties and electron transfer reactivity of NX3/NX3+ (X=H,F) coupling systems
Qiao Sun, Mei Qin, Yu-Xiang Bu, Ke-Li Han
JOURNAL OF MOLECULAR STRUCTURE, 2005, 714, 165.

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22. A time-dependent wave-packet quantum scattering study of the reaction H2+(v=0-2,4,6;j=1)+He → HeH++H
Tian-Shu Chu, Rui-Feng Lu, Ke-Li Han, X.-N. Tang, H.-F. Xu, C. Y. Ng
JOURNAL OF CHEMICAL PHYSICS, 2005, 122, 244322-1.

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21. Quantum wave packet study of the H++D2 reaction on diabatic potential energy surfaces
Rui-Feng Lu, Tian-Shu Chu, Ke-Li Han
JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109, 6683.

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20. The failure of CS approximation in quantum reaction scattering with double deep wall: Time-dependent calculation for O+NH reaction
Dong-Sheng Wang, Ming-Hui Yang, Ke-Li Han, Dong-Hui Zhang
JOURNAL OF THEORETICAL AND COMPUTATIONAL CHEMISTRY, 2005, 4, 857.

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19. Photo-induced intra-complex Reactions in Ca+-NH2C(CH3)3
Dong-Sheng Wang, Ke-Li Han, Shi-He Yang
物理化学学报, 2005, 21, 583.

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18. Intramolecular charge transfer in the porphyrin-oligothiophene-fullerene triad
Meng-Tao Sun, Peng Song, Yue-Hui Chen, Feng-Cai Ma
CHEMICAL PHYSICS LETTERS, 2005, 416, 94.

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17. Ab initio configuration-interaction study of the ground and low-lying electronic states of NiI
Chuan-Lu Yang, Feng Gao, Xiao-Yan Zhang, Ke-Li Han
JOURNAL OF CHEMICAL PHYSICS, 2005, 123, 204308-1.

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16. Colorimetric and Ratiometric Fluorescence Sensing of Fluoride: Tuning Selectivity in Proton Transfer
Xiao-Jun Peng, Yun-Kou Wu, Jiang-Li Fan, Mao-Zhong Tian, Ke-Li Han
OURNAL OF ORGANIC CHEMISTRY, 2005, 70, 10524.

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15. Modified DVR3D for calculation of vibrational spectra
Mei-Yu Zhao, Ke-Li Han, Guo-Zhong He
化学物理学报, 2005, 18, 675.

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14. Theoretical study of the mechanism for spin-forbidden quenching process O(1D)+CO2(1Σg+)→O(3P)+CO2(1Σg+)
Guang-Hui Yang, Li Yao, Xin Zhang, Qing-Tian Meng, Ke-Li Han
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2005, 105, 154.

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13. 密度泛函方法研究气相胞嘧啶的互变异构化
Ju-Long Sun, Guang-Hui Yang, Guo-Zhong He, Ke-Li Han
化学物理学报, 2005, 18, 325.

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12. Time-dependent wavepacket approach to the influence of intense fields on the population of molecular excited states
Qing-Tian Meng, Xin-Guo Liu, Qing-Gang Zhang, Ke-Li Han
CHEMICAL PHYSICS, 2005, 316, 93.

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11. Correlation quantum dynamics between an electron and D2+ molecule with attosecond resolution
Jie Hu, Ke-Li Han, Guo-Zhong He
PHYSICAL REVIEW LETTERS, 2005, 95, 123001-1.

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10. Investigation of the internal conversion time of the chlorophyll a from S3, S2 to S1
Ying Shi, Jian-Yong Liu, Ke-Li Han
CHEMICAL PHYSICS LETTERS, 2005, 410, 260.

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9. Theoretical investigations on CH2=CH-CH2OH on the Si(100)-2×1 and Ge(100)-2×1 surfaces
Jing Li, Yong-Quan Qu, Ke-Li Han, Guo-Zhong He
Surface Science, 2005, 586, 45.

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8. Real-time investigation of the photodissociation dynamics of p-chlorotoluene and p-dichlorobenzene
Li-Wei Yuan, Jing-Yi Zhu, Yan-Qiu Wang, Li Wang, Ji-Ling Bai, Guo-Zhong He
CHEMICAL PHYSICS LETTERS, 2005, 410, 352.

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7. A modified potential energy surface for the C2H+H2↔C2H2+H reaction and a theoretical study on its rate constants
Li-Ping Ju, Ting-Xian Xie, Xin Zhang, Ke-Li Han
CHEMICAL PHYSICS LETTERS, 2005, 409, 249.

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6. A DFT study of Diels-Alder reactions of o-quinone methides and various substituted ethenes: selectivity and reaction mechanism
Hong-Ming Wang, Yong Wang, Ke-Li Han, Xiao-Jun Peng
JOURNAL OF ORGANIC CHEMISTRY, 2005, 70, 4910.

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5. A quantum wave-packet study of intersystem crossing effects in the O(3P2,1,0, 1D2) + H2 reaction,
Tian-Shu Chu, Xin Zhang, Ke-Li Han
JOURNAL OF CHEMICAL PHYSICS, 2005, 122, 214301-1.

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4. 飞秒泵浦-探测实验中量子拍频现象的数据处理
Li-Wei Yuan, Li Wang, Ji-Ling Bai
化学物理学报, 2005, 18, 4.

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3. Nonadiabatic time-dependent wave packet study of the D++H2 reaction system
Tian-Shu Chu, Ke-Li Han
JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109, 2050.

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3. Theoretical study of the stereodynamics of the reaction Cl+C3H8→C3H7+HCl
Yu-Fang Liu, Hui-Yan Meng, Ke-Li Han
CHEMICAL PHYSICS, 2005,309, 223.

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2. 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), 2005, 713, 51.

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1. Nonadiabatic photodissociation dynamics
Mei-Yu Zhao, Qing-Tian Meng, Ting-Xian Xie, Ke-Li Han, Guo-Zhong He
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2005, 101, 153.

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