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浏览/检索结果: 共16条，第1-10条 帮助 限定条件 学科主题：Chemistry    发表日期：2015     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择发表日期升序发表日期降序提交时间升序提交时间降序题名升序题名降序作者升序作者降序 Effects of alloying on oxidation and dissolution corrosion of the surface of gamma-Fe(111): a DFT study 期刊论文 JOURNAL OF MOLECULAR MODELING, 2015, 卷号: 21, 期号: 7, 页码: 181 作者:  Han, Cheng;  Zhang, Caili;  Liu, Xinglong;  Huang, Hui;  Zhuang, Shengyi 收藏  |  浏览/下载：61/0  |  提交时间：2015/09/22 gamma-Fe  Oxidation  Dissolution corrosion  Adsorption  Electrode potential  First-principles study   Molecular-Level Insights into Intrinsic Peroxidase-Like Activity of Nanocarbon Oxides 期刊论文 CHEMISTRY-A EUROPEAN JOURNAL, 2015, 卷号: 21, 期号: 3, 页码: 960-964 作者:  Zhao RS(赵瑞生);  Zhao, RS;  Gao XF(高兴发);  Zhao, X;  Gao, XF 收藏  |  浏览/下载：22/0  |  提交时间：2016/04/18 carboxyl  density functional calculations  nanocarbon oxides  peroxidase  reaction mechanism   Probing the Influence of Phosphonate Bonding Modes to Uranium(VI) on Structural Topology and Stability: A Complementary Experimental and Computational Investigation 期刊论文 INORGANIC CHEMISTRY, 2015, 卷号: 54, 期号: 8, 页码: 3864-3874 作者:  Zheng, T;  Wu QY(吴群燕);  Wu, QY;  Gao, Y;  Gui, DX 收藏  |  浏览/下载：34/0  |  提交时间：2016/04/18 Selective Extraction of Americium(III) over Europium(III) with the Pyridylpyrazole Based Tetradentate Ligands: Experimental and Theoretical Study 期刊论文 INORGANIC CHEMISTRY, 2015, 卷号: 54, 期号: 22, 页码: 10648-10655 作者:  Wang;  JR;  Su;  DP;  Wang DQ(王东琪) 收藏  |  浏览/下载：22/0  |  提交时间：2016/04/18 The nature of interfacial binding of imidazole and carbene ligands with M20nanoclusters (M = Au, Ag and Cu)-a theoretical study 期刊论文 RSC ADVANCES, 2015, 卷号: 5, 期号: 108, 页码: 88625-88635 作者:  Geethalakshmi;  K.R.;  Yang;  Xia;  Sun 收藏  |  浏览/下载：19/0  |  提交时间：2016/04/18 Density Functional Theory Study on the Cross-Linking of Mussel Adhesive Proteins 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY B, 2015, 卷号: 119, 期号: 17, 页码: 5496-5504 作者:  Matin, MA;  Chitumalla, RK;  Lim, M;  Gao, XF;  Jang, J 收藏  |  浏览/下载：11/0  |  提交时间：2016/04/18 Competitive Adsorption of Pb-II, Ni-II, and Sr-II Ions on Graphene Oxides: A Combined Experimental and Theoretical Study 期刊论文 CHEMPLUSCHEM, 2015, 卷号: 80, 期号: 3, 页码: 480-484 作者:  Yang, SB;  Chen, CL;  Chen, Y;  Li, JX;  Wang, DQ 收藏  |  浏览/下载：23/0  |  提交时间：2016/04/18 adsorption  density functional calculations  graphene  lead  nickel   Mechanisms of Oxidase and Superoxide Dismutation-like Activities of Gold, Silver, Platinum, and Palladium, and Their Alloys: A General Way to the Activation of Molecular Oxygen 期刊论文 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2015, 卷号: 137, 期号: 50, 页码: 15882-15891 作者:  Shen XM(沈小美);  Shen;  XM;  Liu;  WQ 收藏  |  浏览/下载：18/0  |  提交时间：2016/04/18 Theoretical studies on the AnO(2)(n+) (An = U, Np; n=1, 2) complexes with di-(2-ethylhexyl) phosphoric acid 期刊论文 DALTON TRANSACTIONS, 2015, 卷号: 44, 期号: 7, 页码: 3227-3236 作者:  Luo J(罗娟);  Wang CZ(王聪芝);  Lan JH(蓝建慧);  Wu QY(吴群燕);  Zhao YL(赵宇亮) 收藏  |  浏览/下载：14/0  |  提交时间：2016/04/18 Performance of Twelve Density Functional Theory Methods in the Characterization of Three Trivalent Uranium Complexes 期刊论文 ACTA PHYSICO-CHIMICA SINICA, 2015, 卷号: 31, 期号: 7, 页码: 1283-1301 作者:  Ding, WJ;  Fang, WH;  Chai ZF(柴之芳);  Wang DQ(王东琪);  Chai, ZF 收藏  |  浏览/下载：18/0  |  提交时间：2016/04/18 Density functional theory  Trivalent uranium complex  Computational actinide chemistry  QTAIM