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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  
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  
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  
Sensing mechanism for a fluoride chemosensor: invalidity of excited-state proton transfer mechanism 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013, 卷号: 15, 期号: 38, 页码: 16183-16189
Authors:  Chen, Jun-Sheng;  Zhou, Pan-Wang;  Yang, Song-Qiu;  Fu, Ai-Ping;  Chu, Tian-Shu;  Chu TS(楚天舒)
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Antagonist binding and induced conformational dynamics of GPCR A2A adenosine receptor 期刊论文
Proteins, 2013, 卷号: 81, 期号: 8, 页码: 1399
Authors:  Pang XQ(庞雪芹);  Yang MJ(杨明俊);  Han KL(韩克利)
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Molecular dynamics simulation exploration of unfolding and refolding of a ten-amino acid miniprotein 期刊论文
AMINO ACIDS, 2012, 卷号: 43, 期号: 2, 页码: 557-565
Authors:  Zhao, Guang-Jiu;  Cheng, Chang-Li;  Zhao GJ(赵广久)
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Protein Folding  Protein Unfolding  Hydrogen Bond  Beta-hairpin  Steered Molecular Dynamics