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Quantum dynamics study of H + DBr and D + HBr reaction 期刊论文
journal of molecular modeling, 2014, 卷号: 20, 期号: 1, 页码: 2367
作者:  Zhang AJ(张爱杰);  JianFengJia;  HaiShunWu;  He GZ(何国钟)
收藏  |  浏览/下载：22/0  |  提交时间：2015/11/16
Validity of the site-averaging approximation for modeling the dissociative chemisorption of H2 on Cu(111) surface: A quantum dynamics study on two potential energy surfaces 期刊论文
journal of chemical physics, 2014, 卷号: 141, 期号: 19, 页码: 194302
作者:  Liu TH(刘天辉);  Fu BN(傅碧娜);  Zhang DH(张东辉)
收藏  |  浏览/下载：18/0  |  提交时间：2015/11/16
Protonated Form: The Potent Form of Potassium-Competitive Acid Blockers 期刊论文
plos one, 2014, 卷号: 9, 期号: 5, 页码: 97688
作者:  Luo, Hua-Jun;  Deng, Wei-Qiao;  Zou, Kun
收藏  |  浏览/下载：20/0  |  提交时间：2015/11/16
Cation effect in the ionic solution optical Kerr effect measurements: A simulation study 期刊论文
journal of chemical physics, 2014, 卷号: 140, 期号: 5, 页码: 054507
作者:  Zhang, Ruiting;  Zhuang, Wei
收藏  |  浏览/下载：22/0  |  提交时间：2014/09/11
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
作者:  Li, Guanna;  Pidko, Evgeny A.;  Filot, Ivo A. W.;  van Santen, Rutger A.;  Li, Can
收藏  |  浏览/下载：17/0  |  提交时间：2014/09/11
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
作者:  Pang, Xueqin;  Han, Keli;  Cui, Qiang
收藏  |  浏览/下载：15/0  |  提交时间：2014/09/11
Theoretical study on the structures and properties of mixtures of urea and choline chloride 期刊论文
journal of molecular modeling, 2013, 卷号: 19, 期号: 6, 页码: 2433-2441
作者:  Sun, Hui;  Li, Yan;  Wu, Xue;  Li, Guohui
收藏  |  浏览/下载：13/0  |  提交时间：2014/09/11
Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials 期刊论文
journal of molecular modeling, 2013, 卷号: 19, 期号: 2, 页码: 551-558
作者:  Xu, Peijun;  Shen, Hujun;  Yang, Lu;  Ding, Yang;  Li, Beibei
收藏  |  浏览/下载：31/0  |  提交时间：2014/09/11
Intensity enhancement in the molecular ionization and dissociation dynamics in the presence of noise 期刊论文
journal of molecular modeling, 2012, 卷号: 18, 期号: 12, 页码: 5097-5106
作者:  Feng, Li-Qiang;  Chu, Tian-Shu
收藏  |  浏览/下载：13/0  |  提交时间：2013/10/11
Exploring the structure requirement for KC theta inhibitory activity of pyridinecarbonitrile derivatives: an in silico analysis 期刊论文
journal of molecular graphics & modelling, 2012, 卷号: 34, 页码: 76-88
作者:  Li, Yan;  Hao, Ming;  Ren, Hong;  Zhang, Shuwei;  Wang, Xia
收藏  |  浏览/下载：26/0  |  提交时间：2013/10/11

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