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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)
Adobe PDF(2502Kb)  |  Favorite  |  View/Download:118/28  |  Submit date:2014/09/11
Azobenzene  Bridged Azobenzene  Surface Hopping Method  Dynamics Simulations  Zhu-nakamura Theory  
Excited-state properties of a blue luminescent covalent organic framework by the time-dependent density-functional tight-binding method 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2014, 卷号: 1030, 期号: 1, 页码: 17-24
Authors:  Fan, Guo-Hong;  Li, Xing;  Liu, Jian-Yong;  He, Guo-Zhong;  Liu JY(刘建勇)
Adobe PDF(1229Kb)  |  Favorite  |  View/Download:101/68  |  Submit date:2015/11/16
Excited State  Covalent Organic Framework  Carrier Transport  Luminescence  Dispersion Interaction  Interlayer Stacking  
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)
Adobe PDF(2157Kb)  |  Favorite  |  View/Download:101/25  |  Submit date:2014/09/11
Nonadiabatic Dynamics  Photo-isomerization  Zhu-nakamura Theory  Bridged-azobenzene  Time-dependent Density Functional Tight-binding Method