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