中文版 | English

在结果中检索

QIBEBT-IR

浏览/检索结果: 共11条，第1-10条 帮助

已选(0)清除 条数/页：   排序方式：
The cloud point phenomenon of ionic surfactants: A view from molecular dynamics and metadynamics simulation 期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2018, 卷号: 269, 页码: 298-303
作者:  Liu, Guokui;  Feng, Jin;  Wang, Honglei;  Gao, Fengfeng;  Wei, Yaoyao;  Xia, Qiying;  Yuan, Shiling
收藏  |  浏览/下载：238/0  |  提交时间：2018/12/21
Molecular dynamics  Metadynamics simulations  Cloud point  Tetrabutylammonium dodecyl sulfate  
Delocalized Impurity Phonon Induced Electron-Hole Recombination in Doped Semiconductors 期刊论文
NANO LETTERS, 2018, 卷号: 18, 期号: 3, 页码: 1592-1599
作者:  Zhang, Lili;  Zheng, Qijing;  Xie, Yu;  Lan, Zhenggang;  Prezhdo, Oleg V.;  Saidi, Wissam A.;  Zhao, Jin
收藏  |  浏览/下载：233/0  |  提交时间：2018/09/06
Semiconductor Doping  Electron-hole Recombination  Nonadiabaic Molecular Dynamics  Impurity-phonon Mode  
Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface 期刊论文
NANO LETTERS, 2017, 卷号: 17, 期号: 10, 页码: 6435-6442
作者:  Zheng, Qijing;  Saidi, Wissam A.;  Xie, Yu;  Lan, Zhenggang;  Prezhdo, Oleg V.;  Petek, Hrvoje;  Zhao, Jin
收藏  |  浏览/下载：314/0  |  提交时间：2017/12/04
Van Der Waals Heterointeiface  Nonadiabatic Molecular Dynamics  Ultrafast Charge Transfer  
Molecular dynamics simulations on tetraalkylammonium interactions with dodecyl sulfate micelles at the air/water interface 期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2016, 卷号: 222, 页码: 1085-1090
作者:  Liu, Guokui;  Li, Ruoxue;  Wei, Yaoyao;  Gao, Fengfeng;  Wang, Honglei;  Yuan, Shiling;  Liu, Chengbu
收藏  |  浏览/下载：192/0  |  提交时间：2017/01/03
Molecular Dynamics  Tetrabutylammonium  Dodecyl Sulfate  Mixed Adsorption Layer  
Improving the activity of Trichoderma reesei cel7B through stabilizing the transition state 期刊论文
BIOTECHNOLOGY AND BIOENGINEERING, 2016, 卷号: 113, 期号: 6, 页码: 1171-1177
作者:  Wang, Yefei;  Song, Xiangfei;  Zhang, Shujun;  Li, Jingwen;  Shu, Zhiyu;  He, Chunyan;  Huang, Qingshan;  Yao, Lishan
收藏  |  浏览/下载：234/0  |  提交时间：2016/07/12
Cel7b  Transition State  Cellulase  Molecular Dynamics Simulation  Protein Engineering  
Mechanism of the Humicola insolens Cel7B E197S mutant catalyzed flavonoid glycosides synthesis: a QM/MM metadynamics simulation study 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2013, 卷号: 132, 期号: 6, 页码: 1-10
作者:  Zhang, Yu;  Yan, Shihai;  Yao, Lishan
浏览  |  Adobe PDF(921Kb)  |  收藏  |  浏览/下载：435/85  |  提交时间：2014/03/21
Glycosynthase  Catalytic Mechanism  Free Energy Surface  Qm/mm Metadynamics  Molecular Dynamics  
The protein amide (1)H(N) chemical shift temperature coefficient reflects thermal expansion of the N-H...O=C hydrogen bond 期刊论文
J Biomol NMR, 2013, 卷号: 55, 期号: 1, 页码: 71-78
作者:  Hong, J.;  Jing, Q.;  & Yao, L
Adobe PDF(405Kb)  |  收藏  |  浏览/下载：578/181  |  提交时间：2014/03/21
Amide Proton  Gb3  Chemical Shift Temperature Coefficient  Molecular Dynamics Simulation  Hydrogen Bond  
The protein amide H-1(N) chemical shift temperature coefficient reflects thermal expansion of the N-H center dot center dot center dot O=C hydrogen bond 期刊论文
JOURNAL OF BIOMOLECULAR NMR, 2013, 卷号: 55, 期号: 1, 页码: 71-78
作者:  Hong, Jingbo;  Jing, Qingqing;  Yao, Lishan
收藏  |  浏览/下载：152/0  |  提交时间：2015/11/02
Amide Proton  Gb3  Chemical Shift Temperature Coefficient  Molecular Dynamics Simulation  Hydrogen Bond  
The impact of Trichoderma reesei Cel7A carbohydrate binding domain mutations on its binding to a cellulose surface: a molecular dynamics free energy study 期刊论文
JOURNAL OF MOLECULAR MODELING, 2012, 卷号: 18, 期号: 4, 页码: 1355-1364
作者:  Li, Tong;  Yan, Shihai;  Yao, Lishan
Adobe PDF(520Kb)  |  收藏  |  浏览/下载：291/108  |  提交时间：2015/11/02
Cellobiohydrolase  Cellulose  Thermodynamic Integration  Molecular Dynamics  Free Energy  
Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands† 期刊论文
Angewandte Chemie International Edition, , , ()., 2011, 卷号: 50, 期号: 30, 页码: 6864-6867
作者:  You Lu;  Z. Lan;  W. Thiel
浏览  |  Adobe PDF(416Kb)  |  收藏  |  浏览/下载：240/114  |  提交时间：2012/11/12
Dna  Hydrogen Bonds  Molecular Dynamics  Photochemistry  Semiempirical Calculations