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                 for Complex Molecular Systems Reaction Dynamics

 
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Year 2012


1 Hydrogen Bonding in the Electronic Excited State
Guang-Jiu Zhao, Ke-Li Han
Accounts of Chemical Research, 2012, 45, 3, 404 - 413


2 TD-DFT study on the excited-state proton transfer in the fluoride sensing
Ping Song, Jun-Xia Ding, Tian-Shu Chu
Spectrochimica Acta A, 2012, 97, 746 - 752


3 Theoretical Study on Photoisomerization Effect with a Reversible Nonlinear Optical Switch for Dithiazolylarylene
Ping Song, Ai-Hua Gao, Pan-Wang Zhou, Tian-Shu Chu
Journal of Physical Chemistry A, 2012, 116, 5392 - 5397


4 Influence of collision energy and reagent rotation on the cross sections and product polarizations of the reaction F+ HCl
Zhi-Xin Duan, Wen-Liang Li, Ming Hui Qiu
Journal of Chemical Physics, 2012, 136, 144309 - 1 - 12


5 Experimental and Theoretical Study on the Photophysical Properties of 90 Degree and 60 Degree Bimetallic Platinum Complexes
Jun-Sheng Chen, Guang-Jiu Zhao, Timothy R. Cook, Xiao-Fei Sun, Song-Qiu Yang, Ming-Xing Zhang, Ke-Li Han, Peter J. Stang
Journal of Physical Chemistry A, 2012, 116, 9911 - 9918


6 Steered molecular dynamics simulation study on dynamic self-assembly of single-stranded DNA with double-walled carbon nanotube and graphene
Chang-Li Cheng, Guang-Jiu Zhao
Nanoscale, 2012, 4, 2301 - 2305


7 Coriolis coupling effect in molecular reaction dynamics
Tian-Shu Chu, Ke-Li Han
Annual Reports on the Progress of Chemistry C, 2012, 108, 10 - 33


8 Quantum path control on the harmonic emission in the presence of a terahertz field
Li-Qiang Feng, Tian-Shu Chu
Chemical Physics, 2012, 405, 26 - 31


9 Nuclear signatures on the molecular harmonic emission and the attosecond pulse generation
Li-Qiang Feng, Tian-Shu Chu
Journal of Chemical Physics, 2012, 136, 054102 - 1 - 7


10 Intensity improvement in the attosecond pulse generation with the coherent superposition initial state
Li-Qiang Feng, Tian-Shu Chu
Physics Letters A, 2012, 376, 1523 - 1530


11 High-order harmonic generation spectra and isolated attosecond pulse generation with a two-color time delayed pulse
Li-Qiang Feng, Tian-Shu Chu
Journal of Electron Spectroscopy and Related Phenomena, 2012, 185, 39 - 46


12 The invalidity of the photo-induced electron transfer mechanism for fluorescein derivatives
Pan-Wang Zhou, Jian-Yong Liu, Song-Qiu Yang, Jun-Sheng Chen, Ke-Li Han, Guo-Zhong He
Physical Chemistry Chemical Physics, 2012, 14, 15191 - 15198


13 Time-Dependent Wave Packet Quantum and Quasi-Classical Trajectory Study of He + H2 +, D2+ -> HeH+ + H, HeD+ + D Reaction on an Accurate FCI Potential Energy Surface
Juan Zhao, Yi Luo
Journal of Physical Chemistry A, 2012, 116, 2388 - 2393


14 Molecular dynamics simulation exploration of unfolding and refolding of a ten-amino acid miniprotein
Guang-Jiu Zhao, Chang-Li Cheng
Amino Acids, 2012, 43, 557 - 565


15 Vector correlations in the F + HO -> HF + O reaction and its isotopic variant
Dan Zhao, Tian-Shu Chu, Ce Hao
Journal of Molecular Modeling, 2012, 18, 3283 - 3289


16 Anisotropic Charge Transport in Bisindenoanthrazoline-Based n-Type Organic Semiconductors
Xiao-Yu Zhang, Guang-Jiu Zhao
Journal of Physical Chemistry C, 2012, 116, 13858 - 13864


17 BODIPY derivatives as n-type organic semiconductors: Isomer effect on carrier mobility
Ming-Xing Zhang, Shuo Chai, Guang-Jiu Zhao
Organic Electronics, 2012, 13, 215 - 221


18 Heteroatomic Effects on Charge-Transfer Mobility of Dianthra[2,3- b:2',3'-f]thieno[3,2-b]thiophene (DATT) and Its Derivatives
Ming-Xing Zhang, Guang-Jiu Zhao
Journal of Physical Chemistry C, 2012, 116, 19197 - 19202


19 Modification of n-Type Organic Semiconductor Performance of Perylene Diimides by Substitution in Different Positions: Two-Dimensional p-Stacking and Hydrogen Bonding
Ming-Xing Zhang, Guang-Jiu Zhao
ChemSusChem, 2012, 5, 879 - 887


20 An exploration of the mechanisms for the formation of 3,4-bis(4-aminofurazan-3-yl)-furoxan by density functional theory
Kun Yang, Xiao-Fang Chen, Wei-peng Lai,Bo-zhou Wang
Computational and Theoretical Chemistry, 2012, 997, 88 - 93


21 Elucidation of the reaction mechanisms and diastereoselectivities of phosphine-catalyzed [4 + 2] annulations between allenoates and ketones or aldimines†
Yan Qiao, Ke-Li Han
Organic & Biomolecular Chemistry, 2012, 10, 7689 - 7706


22 Theoretical Studies of Ground and Excited Electronic States in a Series of Heteroleptic Iridium Complexes Using Density Functional Theory
Yan Su, Li-Hua Kang
International Journal of Quantum Chemistry, 2012, 112, 2422 - 2428


23 Stereodynamics of chemical reactions: quasi-classical, quantum and mixed quantum-classical theories
Wen-Wu Xu, Guang-Jiu Zhao
Central European Journal of Physics, 2012, 10, 2, 253 - 270


24 VECTOR CORRELATIONS AND PRODUCT POLARIZATIONS IN THE Nð2DÞ þ D2 REACTIVE SYSTEM
Shan-Shan Nie, Tian-Shu Chu
Journal of Theoretical and Computational Chemistry, 2012, 11, 5, 1005 - 1018


25 Exact Quantum-Scattering Study of the D(2 S)+DS(2 Pi) Reaction *
Shuang-Jiang Lv, Pei-Yu Zhang, Guo-Zhong He
Chinese Physics Letters, 2012, 29, 7, 073401 - 1 - 4


26 Exact quantum scattering study of the H + HS reaction on a new ab initio potential energy surface H2S(3A)
Shuang-Jiang Lv, Pei-Yu Zhang, Ke-Li Han, Guo-Zhong He
Journal of Chemical Physics, 2012, 136, 094308 - 1 - 7


27 Femtosecond Multiphoton Ionization of Pyrrole
Ben-Kang Liu, Yan-Qiu Wang, Li Wang
Journal of Physical Chemistry A, 2012, 116, 111 - 118


28 First-Principles Investigation of the Electronic and Conducting Properties of Oligothienoacenes and their Derivatives
Jin-Dou Huang, Shu-Hao Wen, Ke-Li Han
Chemistry An Asian Journal, 2012, 7, 1032 - 1040


29 Hybrid functionals studies of structural and electronic properties of ZnxCd(1Lx)S and (ZnxCd1Lx)(SexS1Lx) solid solution photocatalysts
Jin-Dou Huang, Jian-Yong Liu, Ke-Li Han
International Journal of Hydrogen Energy, 2012, 37, 17870 - 17881


30 Band gap narrowing of TiO2 by compensated codoping for enhanced photocatalytic activity
Jin-Dou Huang, Shu-Hao Wen, Jian-Yong Liu, Guo-Zhong He
Journal of Natural Gas Chemistry, 2012, 21, 302 - 307


31 Mechanisms ofultrafastfluorescencedepletionspectroscopyand applications tomeasureslovationdynamicsofcoummarin153inmethanol
Song-Qiu Yang, Jian-Yong Liu, Pan-Wang Zhou, Jun-Sheng Chen, Ke-Li Han, Guo-Zhong He
Journal of Luminescence, 2012, 132, 2275 - 2280


32 A BODIPY fluorescence probe modulated by selenoxide spirocyclization reaction for peroxynitrite detection and imaging in living cells
Bing-Shuai Wang, Fa-Biao Yu, Peng Li, Xiao-Fei Sun, Ke-Li Han
Dyes and Pigments, 2012, 96, 383 - 390


33 An ICT-based strategy to a colorimetric and ratiometric fluorescence probe for hydrogen sulfide in living cells
Fa-Biao Yu, Peng Li, Ping Song, Bing-Shuai Wang, Jianzhang Zhao, Ke-Li Han
Chemical Communications, 2012, 48, 2852 - 2854


34 Facilitative functionalization of cyanine dye by an on-off-on fluorescent switch for imaging of H2O2 oxidative stress and thiols reducing repair in cells and tissues
Fa-Biao Yu, Peng Li, Ping Song, Bing-Shuai Wang, Jianzhang Zhao, Ke-Li Han
Chemical Communications, 2012, 48, 4980 - 4982


35 Direct multi-photon ionizations of H2+ in intense laser fields
Hai-Xiang He, Ruifeng Lu, Pei-Yu Zhang, Ke-Li Han, Guo-Zhong He
Journal of Physccis B, 2012, 45, 085103 - 1 - 7


36 Dissociation and ionization competing processes for H2+ in intense laser field: Which one is larger?
Hai-Xiang He, Ruifeng Lu, Pei-Yu Zhang, Ke-Li Han, Guo-Zhong He
Journal of Chemical Physics, 2012, 136, 024311 - 1 - 6


37 Recent density functional theory model calculations of drug metabolism by cytochrome P450
Dong-Mei Li, Yong Wang, Ke-Li Han
Coordination Chemistry Reviews, 2012, 256, 1137 - 1150


38 Coriolis Coupling Effects in O+(4S) + H2(X1Sigma g Reaction and Its Isotopic Variants: Exact Time-Dependent Quantum Scattering Study
Wen-Wu Xu, Wen-Liang Li, Shuang-Jiang Lv, Hong-Sheng Zhai, Zhi-Xin Duan, Pei-Yu Zhang
Journal of Physical Chemistry A, 2012, 116, 10882 - 10888