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Probing the structural, electronic and magnetic properties of multicenter Fe2S2 (0/-), Fe3S4 (0/-) and Fe4S4 (0/-) clusters 期刊论文
Journal of Molecular Modeling, 2013, 卷号: 19, 期号: 4, 页码: 1527-1536
作者:  L. P. Ding;  X. Y. Kuang;  P. Shao;  M. M. Zhong
收藏  |  浏览/下载：101/0  |  提交时间：2013/12/24
Fe-s Cluster  Photoelectron Spectroscopy  Density Functional Theory  Magnetic Properties  Iron-sulfur Proteins  Absorption-fine-structure  Photoelectron-spectroscopy  Correlation-energy  Gas-phase  Density  Thermochemistry  Approximation  Molecules  Spectra  
Equilibrium geometries, stabilities, and electronic properties of the cationic AunBe+ (n=1-8) clusters: comparison with pure gold clusters 期刊论文
Journal of Molecular Modeling, 2012, 卷号: 18, 期号: 8, 页码: 3553-3562
作者:  P. Shao;  X. Y. Kuang;  Y. R. Zhao;  Y. F. Li;  S. J. Wang
收藏  |  浏览/下载：112/0  |  提交时间：2013/02/05
Aunbe++ Cluster  Density Functional Method  Geometrical Configuration  Ground-state  Beryllium Dimer  Co Oxidation  Transition  Chemistry  Polarizabilities  Au-n(+)  Atoms  Be-2  Cs  
Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of AunM (M=Al and Si, n=1-9) clusters: comparison with pure gold clusters 期刊论文
Journal of Molecular Modeling, 2012, 卷号: 18, 期号: 7, 页码: 3061-3072
作者:  Y. F. Li;  A. J. Mao;  Y. Li;  X. Y. Kuang
收藏  |  浏览/下载：108/0  |  提交时间：2013/02/05
Cluster  Density Functional Theory  Electronic Property  Geometric  Configuration  Relative Stability  Nanoclusters  Spectroscopy  Geometries  Oxidation  Energies  Cations  Silver  Co  
A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au (n) (n=1-9) clusters: comparison with pure gold clusters 期刊论文
Journal of Molecular Modeling, 2012, 卷号: 18, 期号: 1, 页码: 329-338
作者:  Y. F. Li;  X. Y. Kuang;  A. J. Mao;  Y. Li;  Y. R. Zhao
收藏  |  浏览/下载：114/0  |  提交时间：2013/02/05
Au-na Cluster  Density Functional Theory  Geometric Configuration  Ionization Potentials  Ionization-potentials  Co Oxidation  Sodium Clusters  Silver  Photoionization  Molecules  Chemistry  Elements  Cs  
Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au (n) (n=1-9) clusters: comparison with pure gold clusters 期刊论文
Journal of Molecular Modeling, 2012, 卷号: 18, 期号: 1, 页码: 275-283
作者:  Y. R. Zhao;  X. Y. Kuang;  B. B. Zheng;  S. J. Wang;  Y. F. Li
收藏  |  浏览/下载：103/0  |  提交时间：2013/02/05
Be-au Cluster  Geometric Configuration  Density Functional Method  Photoelectron-spectroscopy  Exchange-energy  Au  Anions  Ag  Cu  Approximation  Potentials  Transition  Molecules  
A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca-2-doped gold clusters: comparison with pure gold clusters 期刊论文
Journal of Molecular Modeling, 2012, 卷号: 18, 期号: 4, 页码: 1333-1343
作者:  Y. R. Zhao;  X. Y. Kuang;  P. Shao;  C. G. Li;  S. J. Wang;  Y. F. Li
收藏  |  浏览/下载：87/0  |  提交时间：2013/02/05
Ca-au Cluster  Geometric Configuration  Density Functional Theory  Density-functional Theory  Transition-metal Atoms  Ab-initio  Silver  Clusters  Silicon Clusters  N=1-4 Clusters  Basis-sets  Polarizability  Ag  Potentials