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研究领域

1、理论研究过渡金属配合物结构与反应机理; 2、手性分子分离机理的理论研究

近期论文

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Qiang Li, XianYang Chen, YiXiang Qiu, ShuGuang Wang, Investigation of Spin-Flip Reactions of Zr + CH3CN by Relativistic Density Functional Theory, J. Phys. Chem. A, 2012, 116, 5059. Qiang Li, YiXiang Qiu, XianYang Chen, W. H. E Schwarz, Shu-Guang Wang, Investigation of spin-flip reactions of Nb + CH3CN by relativistic density functional theory, Phys. Chem. Chem. Phys., 2012, 14, 6833. Jia Li,XianYang Chen, YiXiang Qiu, ShuGuang Wang, Spin-Flip Reaction of Re + CH4-A Relativistic Density Functional Theory Investigation,J. Phys. Chem. A, 2009, 113, 8471. Juan Long , YiXiang Qiu, Xianyang Chen, ShuGuang Wang,Stable geometric and electronic structures of gold-coated nanoparticles M@Au-12 (M= d transition metals, from Hf to Hg): I-h or O-h?,J. Phys. chem. C, 2008, 112, 12646 D. A Pantazis, XianYang Chen, C.R. Landis, F. Neese, All-electron scalar relativistic basis sets for third-row transition metal atoms, J. Chem. Theor. Comput., 2008, 4, 908. Dan Xu, Xianyang Chen, ShuGuang Wang. Reaction mechanism of platinum dimer cation with ammonia based on the relativistic density functional study, Int. J. Quantum Chem. 2007, 107, 1985. Xianyang Chen, Yixin Zhao and Shuguang Wang. Relativistic DFT Study on the Reaction Mechanism of Second-Row Transition Metal Ru with CO2, J. Phys. Chem. A, 2006, 110, 3552-3558. ShuGuang Wang, XianYang Chen, W.H.E. Schwarz. A Simple Density Functional Fractional Occupation Number Procedure to Determine the Low Energy Transition Region of Spin-Flip Reactions”, J. Chem. Phys. 2007, 126, 124109-1-8.

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