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First-Principles Study of Methanol Oxidation into Methyl Formate on Rutile TiO2(110) 期刊论文
journal of physical chemistry c, 2014, 卷号: 118, 期号: 34, 页码: 19859-19868
作者:  Lang, Xiufeng;  Wen, Bo;  Zhou, Chuanyao;  Ren, Zefeng;  Liu, Li-Min
收藏  |  浏览/下载：21/0  |  提交时间：2015/11/16
Single Pd Atom Embedded in CeO2(111) for NO Reduction with CO: A First-Principles Study 期刊论文
journal of physical chemistry c, 2014, 卷号: 118, 期号: 23, 页码: 12216-12223
作者:  Ding, Wu-Chen;  Gu, Xiang-Kui;  Su, Hai-Yan;  Li, Wei-Xue
收藏  |  浏览/下载：21/0  |  提交时间：2015/11/16
Reaction pathways and free energy profiles for cholinesterase-catalyzed hydrolysis of 6-monoacetylmorphine 期刊论文
organic & biomolecular chemistry, 2014, 卷号: 12, 期号: 14, 页码: 2214-2227
作者:  Qiao, Yan;  Han, Keli;  Zhan, Chang-Guo
收藏  |  浏览/下载：15/0  |  提交时间：2015/11/16
Probing Quantum Dynamics of Elementary Chemical Reactions via Accurate Potential Energy Surfaces 期刊论文
zeitschrift fur physikalische chemie-international journal of research in physical chemistry & chemical physics, 2013, 卷号: 227, 期号: 9-11, 页码: 1247-1265
作者:  Yang, Xueming;  Zhang, Dong Hui
收藏  |  浏览/下载：19/0  |  提交时间：2014/09/11
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
作者:  Qiao, Yan;  Han, Keli;  Zhan, Chang-Guo
收藏  |  浏览/下载：18/0  |  提交时间：2014/09/11
First-Principles Study of Microporous Magnets M-MOF-74 (M = Ni, Co, Fe, Mn): the Role of Metal Centers 期刊论文
Inorg. Chem., 2013, 卷号: 581, 期号: 16, 页码: 9356—9362
Chen L(陈亮); Qiuju Zhang,† Baihai Li,†,‡ and Liang Chen*,†
收藏  |  浏览/下载：23/0  |  提交时间：2013/12/16
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
作者:  Huang, Jin-Dou;  Wen, Shu-Hao
收藏  |  浏览/下载：60/0  |  提交时间：2014/09/11
Unusual and Highly Tunable Missing-Linker Defects in Zirconium Metal-Organic Framework UiO-66 and Their Important Effects on Gas Adsorption 期刊论文
journal of the american chemical society, 2013, 卷号: 135, 期号: 28, 页码: 10525-10532
作者:  Wu, Hui;  Chua, Yong Shen;  Krungleviciute, Vaiva;  Tyagi, Madhusudan;  Chen, Ping
收藏  |  浏览/下载：42/0  |  提交时间：2014/09/11
Atomistic Theory of Ostwald Ripening and Disintegration of Supported Metal Particles under Reaction Conditions 期刊论文
journal of the american chemical society, 2013, 卷号: 135, 期号: 5, 页码: 1760-1771
作者:  Ouyang, Runhai;  Liu, Jin-Xun;  Li, Wei-Xue
收藏  |  浏览/下载：23/0  |  提交时间：2013/10/11
Designed Synthesis of Functionalized Two-Dimensional Metal-Organic Frameworks with Preferential CO2 Capture 期刊论文
ChemPlusChem, 2013, 期号: 1, 页码: 86—91
陈亮，孔春龙; Qiuju Yan,[a, b] Yichao Lin,[a] Pengyan Wu,[c] Li Zhao,[d] Lujie Cao,[a] Luming Peng,[d] Chunlong Kong,*[a] and Liang Chen*[a]
收藏  |  浏览/下载：19/0  |  提交时间：2013/12/16

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