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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  
Experimental and theoretical study on the sensing mechanism of a fluorescence probe for hypochloric acid: a Se... 期刊论文
Physical Chemistry Chemical Physics, 2014, 卷号: 16, 期号: 8, 页码: 3749
Authors:  Lou ZR(楼张蓉);  Yang SQ(羊送球);  Li P(李鹏);  Zhou PW(周潘旺);  Han KL(韩克利)
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Intramolecular charge transfer and sensing mechanism for a colorimetric fluoride sensor based on 1,8-naphthalimide derivatives 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2013, 卷号: 133, 期号: 1, 页码: 1411
Authors:  Chen, Jun-Sheng;  Liu, Run-Ze;  Yang, Yang;  Chu, Tian-Shu;  Chu TS(楚天舒)
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Colorimetric Sensor  Sensing Mechanism  Density Functional Calculations  Desilylation Reaction  Intramolecular Charge Transfer (Ict)  Naphthalimide  
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  
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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White Light Assisted Photosensitized Synthesis of Ag Nanoparticles: Excited-State Hydrogen Bonding Roles 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 卷号: 117, 期号: 22, 页码: 11858-11865
Authors:  Yang, Yang;  Liu, Lei;  Yin, Hongming;  Xu, Dali;  Liu, Guangye;  Song, Xiancheng;  Liu, Jianyong;  Yin HM(尹鸿鸣);  Liu JY(刘建勇)
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Nonheme Iron Oxidant Formed in the Presence of H2O2 and Acetic Acid Is the Cyclic Ferric Peracetate Complex, Not a Perferryloxo Complex 期刊论文
ACS CATALYSIS, 2013, 卷号: 3, 期号: 6, 页码: 1334-1341
Authors:  Wang, Yong;  Janardanan, Deepa;  Usharani, Dandamudi;  Han, Keli;  Que, Lawrence, Jr.;  Shaik, Sason;  Wang Y(王永);  Lawrence Que;  Jr.;  Sason Shaik
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Nonheme Iron  C-h Activation  Density Functional Calculations  Oxometal  O-o Homolysis  
Fluoride Anion Sensing Mechanism of 2-Ureido-4[1H]-pyrimidinone Quadruple Hydrogen-Bonded Supramolecular Assembly: Photoinduced Electron Transfer and Partial Configuration Change 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2013, 卷号: 117, 期号: 17, 页码: 5212-5221
Authors:  Chen, Jun-Sheng;  Zhou, Pan-Wang;  Li, Guang-Yue;  Chu, Tian-Shu;  He, Guo-Zhong;  Chu TS(楚天舒)
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