Year 2009

34. Role of intramolecular and intermolecular hydrogen bonding in both singlet and triplet excited states of aminofluorenones on internal conversion, intersystem crossing, and twisted intramolecular charge transfer
Guang-Jiu Zhao and Ke-Li Han.
J. Phys. Chem. A 2009, 113, 14329–14335.
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33. Detection of OH Radical in the Photodissociation of
p-Aminobenzoic Acid at 266 nm

Can-hua Zhou, Shi-bo Cheng, Hong-ming Yin, Guo-zhong He.
Chin. J. Chem. Phys. 2009, 22, 681-685.

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32. Photodissociation cross sections of ClOOCl at 248.4 and
266 nm

Chien-Yu Lien, Wei-Yen Lin, Hsueh-Ying Chen, Wen-Tsung Huang, Bing Jin,
I-Cheng Chen, and Jim J. Lin.
J. Chem. Phys. 2009, 131, 174301.

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31. Mo-S-I Nanowires: a promising anode material for lithium-ion batteries. a first-principles study
Shu-hao Wen, Z. F. Hou, and Ke-Li Han.
J. Phys. Chem. C 2009, 113, 18436–18440.

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30. Nonadiabatic effects in D++H2 and H++D2
Tian-Shu Chu, António J.C. Varandas, Ke-Li Han.
Chem. Phys. Lett. 471 (2009) 222–228.

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29. Photodissociation dynamics of alkyl nitrites at 266 and 355 nm: the OH product channel
Xian-Fang Yue, Ju-Long Sun, Hong-Ming Yin, Qiang Wei, and Ke-Li Han.
J. Phys. Chem. A 2009, 113, 3303-3310.

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28. Nonadiabatic effects in the H+H2 exchange reaction: Accurate quantum dynamics calculations at a state-to-state level
Tian-Shu Chu, Ke-Li Han, Marlies Hankel, Gabriel G. Balint-Kurti, Aron Kuppermann, and Ravinder Abrol.
J. Chem. Phys. 2009, 130, 144301.

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27. Combined experimental and theoretical investigation on the selectivities of Ag, Au, and Pt catalysts for hydrogenation of crotonaldehyde
Xiaofeng Yang, Aiqin Wang, Xiaodong Wang, Tao Zhang, Ke-Li Han, and Jun Li
J. Phys. Chem. C 2009, 113, 20918–20926.

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26. Integral and differential cross sections for the S(1D)+HD reaction employing the ground adiabatic electronic state
H. Yang, Ke-Li Han, G. C. Schatz, S.-H. Lee, K. Liu, S. C. Smith and M. Hankel.
Phys. Chem. Chem. Phys. 2009, 11, 11587–11595.

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25. Wavelength-dependent photodissociation dynamics of benzaldehyd
Ben-kang Liu, Bing-xing Wang, Yan-qiu Wang, Li Wang.
Chin. J. Chem. Phys. 2009, 22, 587-591.

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24. Rational design of d-PeT phenylethynylated-carbazole monoboronic acid fluorescent sensors for the selective detection
of r-hydroxyl carboxylic acids and monosaccharides

Xin Zhang, Lina Chi, Shaomin Ji, Yubo Wu, Peng Song, Ke-Li Han, Huimin Guo, Tony D. James, and Jianzhang Zhao.
J. Am. Chem. Soc. 2009, 131, 17452–17463.

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23. Time-resolved dynamics of NO2 in its conical intersection region
Benkang Liu, Jingyi Zhu, Bingxing Wang, Yanqiu Wang, and Li Wang.
J. Phys. Chem. A 2009, 113, 13839–13844.

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22. Theoretical study of single attosecond pulse generation with a three-colour laser field
Rui-Feng Lu, Hai-Xiang He, Ya-Hui Guo and Ke-Li Han.
J. Phys. B: At. Mol. Opt. Phys. 42 (2009) 225601.

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21. Reconsideration of the excited-state double proton transfer (ESDPT) in 2-aminopyridine/acid systems: role of the intermolecular hydrogen bonding in excited states
Shuo Chai, Guang-Jiu Zhao, Peng Song, Song-Qiu Yang, Jian-Yong Liu
and Ke-Li Han.
Phys. Chem. Chem. Phys. 2009, 11, 4385–4390.

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20. Excited state electronic structures and photochemistry of heterocyclic annulated perylene (HAP) materials tuned by heteroatoms: S, Se, N, O, C, Si, and B
Guang-Jiu Zhao, and Ke-Li Han.
J. Phys. Chem. A 2009, 113, 4788–4794

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19. Theoretical insights into hydrogen bonding and its influence on the structural and spectral properties of aquo palladium(II) complexes: cis-[(dppp)Pd(H2O)2]2+, cis-[(dppp)-Pd(H2O)(OSO2CF3)]+(OSO2CF3)-, cis-[(dppp)Pd(H2O)2]2+(OSO2CF3)-2
Guang-Jiu Zhao, Ke-Li Han, and Peter J. Stang.
J. Chem. Theory Comput. 2009, 5, 1955–1958.

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18. Theoretical and experimental study on the intramolecular charge transfer excited state of the new highly fluorescent terpyridine compound
Peng Song, Shi-Guo Sun, Jian-Yong Liu, Yong-Qian Xu, Ke-Li Han, Xiao-Jun Peng.
Spectrochimica Acta Part A 74 (2009) 753–757.

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17. Mixed quantum-classical study of nonadiabatic dynamics in the O(3P2,1,0,1D2)+H2 reaction
Bin Li and Ke-Li Han.
J. Phys. Chem. A 2009, 113, 10189–10195.

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16. Dynamics of OH formation in the photodissociation of
o-nitrobenzoic acid at 295 and 355 nm

Can-Hua Zhou, Shi-Bo Cheng, Ju-Long Sun, Hong-Ming Yin, Ke-Li Han,
and Guo-Zhong He.
J. Phys. Chem. A 2009, 113, 4923–4929.

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15. OH produced from o-nitrophenol photolysis: A combined experimental and theoretical investigation
Shi-Bo Cheng, Can-Hua Zhou, Hong-Ming Yin, Ju-Long Sun, and Ke-Li Han.
J. Chem. Phys. 130 (2009) 234311.

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14. Theoretical study of the conformers of n-butyl nitrite and their dissociation pathways leading to OH formation
Shi-Bo Cheng, Can-Hua Zhou, Hong-Ming Yin, Ke-Li Han.
Chemical Physics Letters, 481 (2009) 39–45.

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13. Photolysis of o-nitrobenzaldehyde in the gas phase: a new OH formation channel
Shi-Bo Cheng, Can-Hua Zhou, Hong-Ming Yin, Ju-Long Sun, and Ke-Li Han.
ChemPhysChem, 2009, 10, 1135–1142.

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12. Theoretical study of 1,3-dipolar cycloaddition of hydrazoic acid to substituted ynamine
Xiao-Fang Chen, Kun Yang, Ke-Li Han.
Chin. J. Chem. Phys. 22 (2009) 143-148.

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11. Quantum mechanical calculations of the S(1D)+HD reaction dynamics on the ground electronic state
Huan Yang, Ke-Li Han, G. C. Schatz, S. C. Smith and M. Hankel.
Journal of Physics: Conference Series 185 (2009) 012056.

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10. Generation of an isolated sub-100 attosecond pulse in
a two-color laser field

Ya-Hui Guo, Rui-Feng Lu, Ke-Li HAN, Guo-Zhong He.
International Journal of Quantum Chemistry, 109 (2009) 3410–3415.

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9. Theoretical study of cyclohexane hydroxylation by three possible isomers of [FeIV(O)(R-TPEN)]2+: does the pentadentate ligand wrapping around the metal center differently lead to the different stability and reactivity?
Yi Wang, Yong Wang, Keli Han.
J. Biol. Inorg. Chem. 14 (2009) 533–545.

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8. Synthesis of cyanated tetracenes as the organic
semiconductors

An Li, Shu-Hao Wen, Jun-Ling Song, Wei-Qiao Deng.
Organic Electronics, 10 (2009) 1054–1059.

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7. First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors
Shu-Hao Wen, An Li, Junling Song, Wei-Qiao Deng, Ke-Li Han
and William A. Goddard III.
J. Phys. Chem. B 2009, 113, 8813–8819.

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6. Experimental and theoretical study of the rotational reorientation dynamics of 7-animocoumarin derivatives in polar solvents: hydrogen-bonding effects
Panwang Zhou, Peng Song, Jianyong Liu, Keli Han and Guozhong He.
Phys. Chem. Chem. Phys. 2009, 11, 9440–9449.

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5. Ultrafast dynamics of chlorobenzene clusters
Benkang Liu, Bingxing Wang, Yanqiu Wang, Li Wang.
Chemical Physics Letters, 477 (2009) 266–270.

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4. Experimental and theoretical studies of complexes of
[PbmAg]- (m=1–4)

Xiao-Jing Liu, Bin Li, Ke-Li Han, Shu-Tao Sun, Xiao-Peng Xing and Zi-Chao Tang.
Phys. Chem. Chem. Phys. 2009, 11, 1043–1049.

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3. Determination of the structure form of the fourth ligand of Zinc in Acutolysin A using combined quantum mechanical and molecular mechanical simulation
Emilia L. Wu, Kin-Yiu Wong, Xin Zhang, Keli Han and Jiali Gao.
J. Phys. Chem. B 2009, 113, 2477–2485.

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2. Rotational reorientation dynamics of Rhodamine 700 in different excited states
Panwang Zhou, JianyongLiu, Peng Song, Keli Han, Guozhong He.
Journal of Luminescence, 129 (2009) 283–289.

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1. Electronic structures and spectroscopic properties of
rhenium (I) tricarbonyl photosensitizer:
[Re(4,4'-(COOEt)2-2,2'-bpy)(CO)3py]PF6

Yunling Gao, Shiguo Sun, Keli Han
Spectrochimica Acta Part A, 71 (2009) 2016–2022.

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