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| Discovery of a silicon-based ferrimagnetic wheel structure in VxSi12? (x = 1–3) clusters:photoelectron spectroscopy and density functional theory investigation 期刊论文 Nanoscale, 2014, 期号: 6, 页码: 14617-14621 作者: 黄晓明; 许洪光; 赵纪军; 郑卫军 收藏  |  浏览/下载:7/0  |  提交时间:2015/10/09 |
| Photoelectron spectroscopy and density functional theory study of Bi2Aln?(n = 1–4) clusters 期刊论文 Chemical Physics Letters, 2014, 期号: 615, 页码: 56-61 作者: 孙章; 许洪光; 郑卫军 收藏  |  浏览/下载:17/0  |  提交时间:2015/10/09 |
| Performance of density functionals for activation energies of Re-catalyzed organic reactions 期刊论文 J. Chem. Theory Comput., 2013, 卷号: 10, 期号: 2, 页码: 579-588 作者: Chen H(陈辉) 收藏  |  浏览/下载:21/0  |  提交时间:2015/10/14 |
| Photoelectron spectroscopy and density functional theory study of ConO- (n=1-3) 期刊论文 Chem. Phys. Lett., 2013, 期号: 575, 页码: 12-17 作者: Li RZ(李仁忠); Liang J(梁军) 收藏  |  浏览/下载:14/0  |  提交时间:2015/10/09 |
| Are DFT Methods Accurate in Mononuclear Ruthenium-Catalyzed Water Oxidation? An ab initio Assessment 期刊论文 J. Chem. Theory Comput, 2013, 卷号: 9, 期号: 4, 页码: 1872-1879 作者: Kang RH(康润华); Chen H(陈辉) 收藏  |  浏览/下载:9/0  |  提交时间:2015/10/14 |
| Performance of Density Functionals for Activation Energies of Zr-Mediated Reactions 期刊论文 J. Chem. Theory Comput., 2013, 期号: 11, 页码: 4735-4743 作者: Sun YY(孙元元); Chen H(陈辉) 收藏  |  浏览/下载:7/0  |  提交时间:2015/10/14 |
| Molecular dynamics simulation and density functional theory studies on the active pocket for of paclitaxel to tubulin 期刊论文 J.Mol.Model, 2012, 期号: 18, 页码: 377-391 史强 收藏  |  浏览/下载:19/0  |  提交时间:2014/10/14 |
| A density functional theory investigation for the open-shell metal-carbide endofullerene Lu3C2@C88(D2:35) and closed-shell metal-nitride endofullerene Lu3N@C88(D2:35) 期刊论文 J Nanosci Nanotechnol, 2012, 卷号: 12, 期号: 3, 页码: 2254-2260 吴静怡; 徐玮; 王太山; 蒋礼; 舒春英; 王春儒 收藏  |  浏览/下载:8/0  |  提交时间:2014/10/13 |
| Assessment of Theoretical Methods for Complexes of Gold(I) and Gold(III) with Unsaturated Aliphatic Hydrocarbon: Which Density Functional Should We Choose? 期刊论文 J CHEM THEORY COMPUT, 2011, 卷号: 7, 期号: 0, 页码: 4002-4011 作者: Kang RH(康润华); Chen H(陈辉); Yao JN(姚建年) 收藏  |  浏览/下载:11/0  |  提交时间:2015/10/30 |
| Perferryl FeV-Oxo Nonheme Complexes: Do They Have High-Spin or Low-Spin Ground States? 期刊论文 J CHEM THEORY COMPUT, 2011, 卷号: 7, 期号: 0, 页码: 3049-3053 作者: Chen H(陈辉); Yao JN(姚建年) 收藏  |  浏览/下载:10/0  |  提交时间:2015/10/30 |