Year 2008

37. An accurate quantum dynamics study of the N+OH reaction
Mei-Hua Ge, Tian-Shu Chu, Ke-Li Han.
J. Theor. Comput. Chem. 2008, 7, 607–613.
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36. The effect of hydrogen-bond in alcoholic solvent on the solvation ultrafast dynamics of oxazine 750 dye
Li-Chuan Zhou, Ying Shi, Jian-Yong Liu, Ke-Li Han.
Chinese Science Bulletin, 2008, 53, 1951-1954.

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35. 非血红素配合物[FeIV(O)(TMC)(NCMe)]2+与[FeIV(O)(TMCS)]+的几何结构、电子结构、成键性和反应活性比较
Yi Wang, Yong Wang, Ke-Li Han.
高等学校化学学报, 2008, 29, 2469-2473.

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34. Pyridine-Based N-Heterocyclic Carbene Hydride Complexes of Iridium via C-H Activation
Guoyong Song, Yao Zhang, Yan Su, Weiqiao Deng, Keli Han, and Xingwei Li.
Organometallics 2008, 27, 6193–6201.

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33. A DFT study of adsorption hydrogen on the Li-FAUzeolite
Lihua Kang,Weiqiao Deng, Keli Hana, Tao Zhang, Zhongmin Liu.
Int. J. Hydrogen Energ. 2008, 33, 105– 110.

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32. An ab initio potential energy surface of the He+H2+HeH++H reaction
Wenwu Xu, Xinguo Liu, Shixia Luan, Qinggang Zhang, Peiyu Zhang.
Chem. Phys. Lett. 2008, 464, 92–96.

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31. H2CO + OH- 反应的理论研究
Yu-Chao Zhao, Bing-Xing Wang, Li Wang.
原子与分子物理学报, 2008, 25, 260-266.

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30. Rotational Reorientation Dynamics of Oxazine 750 in Polar Solvents
Panwang Zhou, Peng Song, Jianyong Liu, Ying Shi, Keli Han, and Guozhong He.
J. Phys. Chem. A 2008, 112, 3646-3655.

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29. Effects of Hydrogen Bonding on Tuning Photochemistry: Concerted Hydrogen-Bond Strengthening and Weakening 
Guang-Jiu Zhao and Ke-Li Han.
ChemPhysChem 2008, 9, 1842–1846.

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28. Excited state properties of neutral and charged ter-fluorene with and without a keto-defect
W. J. D. Beenken, M. Sun, Guangjiu Zhao, and T. Pullerits.
Phys. Stat. Sol. (b) 2008, 245, 849–853.

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27. Photoinduced intramolecular charge-transfer state in thiophene-π-conjugated donor–acceptor molecules
Ruikui Chen, Guangjiu Zhao, Xichuan Yang, Xiao Jiang, Jifeng Liu, Haining Tian, Yan Gao, Xien Liu, Keli Han, Mengtao Sun, Licheng Sun.
J. Mol. Struc. 876 (2008) 102–109.

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26. Quantum Mechanical Calculation of Energy Dependence of OCl/OH Product Branching Ratio and Product Quantum State Distributions for the O(1D) + HCl Reaction on All Three Contributing Electronic State Potential Energy Surfaces
Huan Yang, Ke-Li Han, Shinkoh Nanbu, Hiroki Nakamura, Gabriel G. Balint-Kurti, Hong Zhang, Sean C. Smith, and Marlies Hankel.
J. Phys. Chem. A 2008, 112, 7947–7960.

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25. Endohedral BN Metallofullerene M@B36N36 Complex As Promising Hydrogen Storage Materials
Shu-Hao Wen, Wei-Qiao Deng, and Ke-Li Han.
J. Phys. Chem. C 2008, 112, 12195–12200.

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24. Home-made capillary array electrophoresis for high-throughput amino acid analysis
Kaiying Liu, Hui Wang, Jiling Bai, Li Wang.
Analytica Chimica Acta 2008, 622, 169–174.

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23. Theoretical studies of IM-12 zeolite for acidic catalysts
Lihua Kang, Weiqiao Deng, Tao Zhang, Zhongmin Liu, Ke-Li Han.
Microporous and Mesoporous Materials 115 (2008) 261–266.

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22. Methanol Adsorption in Isomorphously Substituted AlPO-34 Clusters and Periodic Density Functional Theory Calculations
Lihua Kang, Tao Zhang, Zhongmin Liu, and Ke-Li Han.
J. Phys. Chem. C 2008, 112, 5526-5532.

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21. Angular distributions of fragment ions of N2 in a femtosecond laser field
Wei Guo, Jingyi Zhu, Bingxing Wang, Yanqiu Wang, and Li Wang.
Phys. Rev. A 2008, 77, 033415.

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20. Visible-Light Photocatalytic Degradation of Aromatic Contaminants with Simultaneous H2 Generation: Comparison of 2,4-Dichlorophenoxyacetic Acid and 4-Chlorophenol
Xianghua Zhang, Hong Liu, Wenzhao Li, Guofeng Cui, Hengyong Xu, Ke-Li Han, Qingping Long.
Catal. Lett. 2008, 125, 371–375.

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19. The dynamics of OH channel in the 266 and 355 nm photodissociation of 2-nitrophenol
Qiang Wei, Hong-Ming Yin, Ju-Long Sun, Xian-Fang Yue, Ke-Li Han.
Chem. Phys. Lett. 463 (2008) 340–344.

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18. Photodissociation dynamics of benzenesulfonic acid at 266 nm: OH detection by laser-induced fluorescence
Can-Hua Zhou, Shi-Bo Cheng, Ju-Long Sun, Hong-Ming Yin, Ke-Li Han,
Guo-Zhong He.
Chem. Phys. Lett. 466 (2008) 27–31.

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17. Experimental and Theoretical Studies on the Complexes of [Pbm-Pyridyl]- (m =1-4)
Xiao-Jing Liu, Ke-Li Han, Shu-Tao Sun, Zi-Chao Tang, Zheng-Bo Qin,
and Zhi-Feng Cui.
J. Phys. Chem. A 2008, 112, 6850–6858.

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16. OH Fragment from Benzoic Acid Monomer Photolysis: Threshold and Product State Distribution
Qiang Wei, Ju-Long Sun, Xian-Fang Yue, Shi-Bo Cheng, Can-Hua Zhou,
Hong-Ming Yin, and Ke-Li Han.
J. Phys. Chem. A 2008, 112, 4727–4731.

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15. 细胞色素P450 2E1催化下乙醛羟基化反应动力学同位素效应的理论研究
Yong Wang, Shuo Chai, Dong-Mei Li, Ke-Li Han.
原子与分子物理学报, 2008, 25, 59-62.

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14. Selectivity of Neutral/Weakly Basic P1 Group Inhibitors of Thrombin and Trypsin By Molecular Dynamics Study
Emilia L. Wu, Ke-Li Han, and John Z. H. Zhang.
CHEMISTRY - A EUROPEAN JOURNAL, 2008, in press.

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13. Global Dynamics and Transition State Theories: Comparative Study of Reaction Rate Constants for Gas-Phase Chemical Reactions
Li-Ping Ju, Ke-Li Han and John Z. H. Zhang.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2008, in press.

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12. Photoinduced Intramolecular Charge Transfer and S2 Fluorescence in Thiophene-p-Conjugated Donor–Acceptor Systems: Experimental and TDDFT Studies
Guang-Jiu Zhao, Rui-Kui Chen, Meng-Tao Sun, Jian-Yong Liu, Guang-Yue Li, Yun-Ling Gao, Ke-Li Han, Xi-Chuan Yang, and Licheng Sun.
CHEMISTRY - A EUROPEAN JOURNAL, 2008, 14, 6935.

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11. Attosecond-Resolution Quantum Dynamics Calculations for Atoms And Molecules in Strong Laser Fields
Rui-Feng Lu, Pei-Yu Zhang, and Ke-Li Han.
PHYSICAL REVIEW E, 2008, 77, 066701.

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10. Theoretical Study on the Structure and Formation Mechanism of [C6H5Mm]- (M=Ag, Au; m=1–3)
Xiao-Jing Liu, Chuan-Lu Yang, Xiang Zhang, Ke-Li Han, Zi-Chao Tang.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2008, 29, 1667.

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9. Time-Dependent Density Functional Theory (TDDFT) Study on the Hydrogen-Bonded Intramolecular Charge-Transfer Excited State of 4-Dimethylamino-benzonitrile (DMABN) in Methanol
Guang-Jiu Zhao and Ke-Li Han.
JOURNAL OF COMPUTATIONAL CHEMISTRY, (2008) DOI: 10.1002/jcc.20957.

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8. The three-dimensional nonadiabatic dynamics calculation of DH2+ and HD2+ systems by using the trajectory surface
Bin Li and Ke-Li Han.
JOURNAL OF CHEMICAL PHYSICS, 2008, 128, 114116.

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7. Full 6-D nonadiabatic quantum dynamics calculation for the energy pooling reaction O2(a1Δ)+O2(a1Δ)O2(b1Σ)+O2(X3Σ)
Pei-Yu Zhang, Rui-Feng Lu, Ai-Jie Zhang, Tian-Shu Chu, Ke-Li Han.
JOURNAL OF CHEMICAL PHYSICS, 2008, 128, 091103.

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6. Effect of Coriolis coupling in chemical reaction dynamics
Tian-Shu Chu, Ke-Li Han.
Physical Chemistry Chemical Physics, 2008, 18, 2431.

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5. 大气污染物甲醛光解离动力学的研究进展
Hong-Ming Yin, S. H. Kable.
科学通报, 2008, 53, 69.

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4. Dynamic Simulation Study on Ultrafast Excited-State Torsional Dynamics of 9,9' - Bianthryl (BA) in Gas Phase: Real - Time Observation of Novel Oscillation Behavior with the Torsional Coordinate
Guang-Jiu Zhao, Yu-Hui Liu, Ke-Li Han, Yusheng Dou.
CHEMICAL PHYSICS LETTERS, 2008, 453, 29.

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3. Photodissociation Dynamics of n-Butyl Nitrite at 266 nm: Internal State Distributions of Nascent NO Fragments
Xian-Fang Yue,Ju-Long Sun,Can-hua Zhou,Shi-Bo Cheng,Hong-Ming Yin,Ke-Li Han. CHEMICAL PHYSICS LETTERS, 2008, 452, 14.

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2. Quantum dynamical study of the O(1D)+HCl reaction employing three electronic state potential energy surfaces
Huan Yang, Ke-Li Han, Shinkoh Nanbu, et al.
JOURNAL OF CHEMICAL PHYSICS, 2008, 128, 1, Article Number: 014308.

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1. Site-Specific Solvation of the Photoexcited Protochlorophyllide a in Methanol: Formation of the Hydrogen-Bonded Intermediate State Induced by Hydrogen-Bond Strengthening
Guang-Jiu Zhao, Ke-Li Han
BIOPHYSICAL JOURNAL, 2008, 94, 38.

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