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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  
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  
An exploration of the mechanisms for the formation of 3,4-bis(4-aminofurazan-3-yl)-furoxan by density functional theory 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2012, 卷号: 997, 页码: 88-93
Authors:  Yang, Kun;  Chen, Xiao-Fang;  Lai, Wei-Peng;  Wang, Bo-Zhou;  Chen XF(陈晓芳)
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Furoxan  Diazotization  Dehydrochlorination  Cycloaddition  Mechanism  Density Functional Theory  
Hydrogen Bonding Effects on the Photophysical Properties of 2,3-dihydro-3-keto-1H-pyrido[3,2,1-kl]phenothiazine 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2012, 卷号: 25, 期号: 3, 页码: 254-260
Authors:  Yang, Song-qiu;  He, Guo-zhong;  Yang SQ(羊送球)
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Time-dependent Density Functional Theory  2  Femtosecond Transient Absorption Spectroscopy  3-dihydro-3-keto-1h-pyrido[3  Hydrogen Bonding Effect  2  1-kl]Phenothiazine  
Recent density functional theory model calculations of drug metabolism by cytochrome P450 期刊论文
COORDINATION CHEMISTRY REVIEWS, 2012, 卷号: 256, 期号: 11-12, 页码: 1137-1150
Authors:  Li, Dongmei;  Wang, Yong;  Han, Keli;  Han KL(韩克利)
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Density Functional Theory  Compound i  Hydrogen Atom Transfer  Two-state Reactivity  
FACILITATED PHOTOLYSIS OF 9-FLUORENOL IN ALCOHOLS BY EXCITED-STATE HYDROGEN BOND REORGANIZATION 期刊论文
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2012, 卷号: 11, 期号: 3, 页码: 493-504
Authors:  Liu, Yu-Hui;  Zhou, Pan-Wang;  Zhou PW(周潘旺)
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The Photolysis Dynamics  9-fluorenol  Time-dependent Density Functional Theory  
Density Functional Theory Study on Electron and Hole Transport Properties of Organic Pentacene Derivatives with Electron-Withdrawing Substituent 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2011, 卷号: 32, 期号: 15, 页码: 3218-3225
Authors:  Chai, Shuo;  Wen, Shu-Hao;  Huang, Jin-Dou;  Han, Ke-Li;  Han KL(韩克利)
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Density Functional Theory  Electron Transport  Anisotropic Mobility  N-type  Electronic Coupling  
Understanding electron-withdrawing substituent effect on structural, electronic and charge transport properties of perylene bisimide derivatives 期刊论文
ORGANIC ELECTRONICS, 2011, 卷号: 12, 期号: 11, 页码: 1806-1814
Authors:  Chai, Shuo;  Wen, Shu-Hao;  Han, Ke-Li;  Han KL(韩克利)
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Charge Transport  Anisotropic Mobility  Density Functional Theory  Electron-withdrawing  N-type  
TDDFT Study on Different Sensing Mechanisms of Similar Cyanide Sensors Based on Michael Addition Reaction 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2011, 卷号: 24, 期号: 3, 页码: 305-310
Authors:  Li, Guang-yue;  Song, Ping;  He, Guo-zhong;  Li GY(李光跃)
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Sensor  Fluorescence  Cyanide  Sensing Mechanism  Time-dependent Density Functional Theory  Michael Addition Reaction  
A TD-DFT Study on the Cyanide-Chemosensing Mechanism of 8-Formyl-7-hydroxycoumarin 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2011, 卷号: 32, 期号: 4, 页码: 668-674
Authors:  Li, Guang-Yue;  Zhao, Guang-Jiu;  Han, Ke-Li;  He, Guo-Zhong;  Han KL(韩克利)
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Fluorescent Chemosensor  Cyanide  Time-dependent Density Functional Theory  Hydrogen Bond  Proton Transfer  Excited-state Proton Transfer