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Photochemical dynamics simulations for trans-cis photoisomerizations of azobenzene and bridged azobenzene 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2014, 卷号: 1031, 期号: 1, 页码: 13-21
Authors:  Gao, Ai-Hua;  Li, Bin;  Zhang, Pei-Yu;  Liu, Jianyong;  Liu JY(刘建勇)
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Azobenzene  Bridged Azobenzene  Surface Hopping Method  Dynamics Simulations  Zhu-nakamura Theory  
Femtosecond Photodetachment of Silver Anions 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 卷号: 117, 期号: 44, 页码: 11210-11216
Authors:  Liu, Benkang;  Long, Tao;  Wang, Yanqiu;  Wang, Li;  Wang L(王利)
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Nonadiabatic dynamics study of bridged-azobenzene by the time-dependent density functional tight-binding method 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2013, 卷号: 1023, 页码: 10-18
Authors:  Fan, Guohong;  Liu, Jianyong;  He, Guozhong;  Liu JY(刘建勇)
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Nonadiabatic Dynamics  Photo-isomerization  Zhu-nakamura Theory  Bridged-azobenzene  Time-dependent Density Functional Tight-binding Method  
Fundamental Reaction Pathway and Free Energy Profile for Butyrylcholinesterase-Catalyzed Hydrolysis of Heroin 期刊论文
BIOCHEMISTRY, 2013, 卷号: 52, 期号: 37, 页码: 6467-6479
Authors:  Qiao, Yan;  Han, Keli;  Zhan, Chang-Guo;  Han KL(韩克利);  CHANG-GUO ZHAN
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First-Principles Investigation of Anisotropic Electron and Hole Mobility in Heterocyclic Oligomer Crystals 期刊论文
CHEMPHYSCHEM, 2013, 卷号: 14, 期号: 11, 页码: 2579-2588
Authors:  Huang, Jin-Dou;  Wen, Shu-Hao;  Huang JD(黄金斗);  Wen SH(温书豪)
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Anisotropy  Charge Transfer  First-principles Calculations  Heterocycles  Oligomers  
A simple but effective modeling strategy for structural properties of non-heme Fe(II) sites in proteins: Test of force field models and application to proteins in the AlkB family 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2013, 卷号: 34, 期号: 19, 页码: 1620-1635
Authors:  Pang, Xueqin;  Han, Keli;  Cui, Qiang;  Han KL(韩克利);  Cui qiang
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Dna Repair Enzymes  Molecular Dynamics  Non-heme Iron  Crystal Packing  Protein-dna Interaction  
Mechanisms and Risk Assessments on the N-Nitration of N-Acetylhexahydro-s-triazines: Understanding the Preparation of RDX (2) 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 卷号: 117, 期号: 24, 页码: 5007-5014
Authors:  Chen, Xiao-Fang;  Yang, Kun;  Wang, Bo-Zhou;  Chen XF(陈晓芳)
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Quantum dynamics study on the exchange H + OH+ reaction 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2013, 卷号: 1012, 页码: 1-7
Authors:  Xu, Wenwu;  Li, Wenliang;  Zhang, Peiyu;  Zhang PY(张佩宇)
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Quantum  Dynamics  Wavepacket  Potential  Surface  Cs  
Carrier envelope phase retrieval of a multi-cycle pulse by heterodyne mixing of a pulse containing a few cycles 期刊论文
LASER PHYSICS, 2013, 卷号: 23, 期号: 2, 页码: 025301
Authors:  Shao, Tianjiao;  Zhao, Guangjiu;  Yao, Cuixia;  Wen, Bin;  Zhao GJ(赵广久)
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Wagging motion of hydrogen-bonded wire in the excited-state multiple proton transfer process of 7-hydroxyquinoline (NH3)3 cluster 期刊论文
Spectrochimica Acta A, 2013, 卷号: 112, 页码: 257
Authors:  Liu YH(刘宇辉);  Lan SC(兰生成);  Chun-Ran Li
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