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Structures and stability of adsorbed methanol on TiO2 (110) surface studied by ab initio thermodynamics and kinetic Monte Carlo simulation 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2018, 卷号: 137, 期号: 10, 页码: 8
Authors:  Sun, Keju;  Su, Hai-Yan;  Li, Wei-Xue
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Methanol adsorption  TiO2 (110) surface  Ab initio thermodynamics  Kinetic Monte Carlo  Temperature-programmed desorption simulation  
H + H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: Validation of the density functionals 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2015, 卷号: 142, 期号: 8, 页码: 084107
Authors:  Su NQ(苏乃强);  Chen J(陈俊);  Sun ZG(孙志刚);  Zhang DH(张东辉);  Xu X(徐昕)
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Following Molecules through Reactive Networks: Surface Catalyzed Decomposition of Methanol on Pd(111); Pt(111); and Ni(111) 期刊论文
Journal of Physical Chemistry C, 2015, 卷号: 118, 期号: 1, 页码: 12364
Authors:  ZebC.Kramer;  Xiang-KuiGu;  DingyuD.Y.Zhou;  Li WX(李微雪);  RexT.Skodje
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First—principles study of NO reduction by CO on transition metal atoms—\\doped CeO2(111) 期刊论文
Chinese Journal of Catalysis催化学报, 2015, 卷号: 35, 期号: 12, 页码: 1937
Authors:  WuchenDing;  李微雪
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Chapter 9 Simulating the Peptide Folding Kinetic Related Spectra Based on the Markov State Model 期刊论文
Advances in Experimental Medicine and Biology, 2014, 卷号: 805, 期号: 1, 页码: 199
Authors:  Song J(宋建);  Zhuang W(庄巍)
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CO- and NO-Induced Disintegration and Redispersion of Three-Way Catalysts Rhodium; Palladium; and Platinum: An ab Initio Thermodynamics Study 期刊论文
Journal of Physical Chemistry C, 2014, 卷号: 118, 期号: 1, 页码: 9588
Authors:  BryanR.Goldsmith;  EvanD.Sanderson;  RunhaiOuyang;  Li WX(李微雪)
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DFT Simulations of Water Adsorption and Activation on Low-Index α-Ga2O3 Surfaces 期刊论文
Chemistry-A European Journal, 2014, 卷号: 20, 期号: 1, 页码: 6915
Authors:  Zhou X(周新);  EmielJ.M.Hensen;  RutgerA.vanSanten;  Li C(李灿)
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Pairing preferences of the model mono-valence mono-atomic ions investigated bymolecular simulation 期刊论文
Journal of Chemical Physics, 2014, 卷号: 140, 期号: 1, 页码: 184504
Authors:  Zhang Q(张强);  Zhang RT(张睿挺);  Zhao Y(赵英);  Li HH(李欢欢);  Gao YQ(髙毅勤);  Zhuang W(庄巍)
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CO- and NO-Induced Disintegration and Redispersion of Three-Way Catalysts Rhodium, Palladium, and Platinum: An ab Initio Thermodynamics Study 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 卷号: 118, 期号: 18, 页码: 9588-9597
Authors:  Goldsmith, Bryan R.;  Sanderson, Evan D.;  Ouyang, Runhai;  Li, Wei-Xue
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Coordination Number of Li+ in Nonaqueous Electrolyte Solutions Determined by Molecular Rotational Measurements 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2014, 卷号: 118, 期号: 13, 页码: 3689-3695
Authors:  Yuan, Kaijun;  Bian, Hongtao;  Shen, Yuneng;  Jiang, Bo;  Li, Jiebo;  Zhang, Yufan;  Chen, Hailong;  Zheng, Junrong;  Zheng JR(郑俊荣)
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