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UNDERSTANDING THE MOLECULAR MECHANISM OF BINDING MODES OF AURORA A INHIBITORS BY LONG TIME SCALE GPU DYNAMICS 期刊论文
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2013, 卷号: 12, 期号: 8, 页码: 1341003
Authors:  Fu, Ting;  Wu, Xue;  Xiu, Zhilong;  Wang, Jinguang;  Yin, Liu;  Li, Guohui;  Li GH(李国辉)
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Aurora a  Molecular Dynamics Simulations  Mm-pb/gbsa  
Catalytic properties of extraframework iron-containing species in ZSM-5 for N2O decomposition 期刊论文
JOURNAL OF CATALYSIS, 2013, 卷号: 308, 页码: 386-397
Authors:  Li, Guanna;  Pidko, Evgeny A.;  Filot, Ivo A. W.;  van Santen, Rutger A.;  Li, Can;  Hensen, Emie J. M.;  Li C(李灿);  Emiel J.M. Hensen
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Fe/zsm-5  Dft Calculations  Zeolite  Reaction Mechanism  Binuclear Complexes  N2o Decomposition  Microkinetic Modeling