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A. C. Tang, A. Y. Li, Application of the symmetry-adapted wave functions to systematic treatment of fullerenes, J. Chem. Soc., Faraday Trans., 1998, 94, 2505.
A. Y. Li, M. Z. Liao, A. C. Tang, Site projection operator and its application: electronic structures and stability rules of tetrahedral fullerenes, Phys. Chem. Chem. Phys., 2000, 2, 2301.
A. Y. Li, M. Z. Liao, Symmetrization of eigenfunctions of angular momentum in point groups, Inter. J. Quant. Chem., 2001, 83,286-302.
An Yong Li, Theoretical Investigation of Hydrogen Bonds between CO and HNF2, H2NF and HNO, J. Phys.Chem., A, 2006, 110(37), 10805-10816.
An Yong Li, Chemical Origin of blue-shifted and red-shifted H-bonds: intramolecular hyperconjugation and its coupling with intermolecular hyper- conjugation, J.Chem. Phys., 2007, 126, 154102.
An Yong Li, Xiu Hua Yan, Electronic Properties of Multifurcated Bent Hydrogen Bonds CH3×××Y and CH2×××Y, Phys. Chem. Chem. Phys., 2007, 9, 6263 – 6271.
An Yong Li, Hybridization and Hyperconjugation in Intramolecular Blue-shifted H-bonds, Chem. Letters, 2008, 37(6), 596.
An Yong LI, Hong Bo, Ji, Li Juan Cao, Theoretical study on effects of hydrogen bonding on the ring stretching modes of pyridine, J. Chem. Phys., 2009, 131, 164305.
Li Juan Cao,An Yong Li,Xu Li,Zang Ying, A Computational Study on the Ring Stretching Modes of Halogen-Substituted Pyridine Involved in H-Bonding, Inter. J. Quant. Chem., 2012, 112, 498-508.
Zang Ying, Li An Yong,Cao Li Juan, Electronic properties of the halogen bonds Z3CX···Y− between halide anions and methyl halides, Structural Chemistry, Computational and Experimental Studies of Chemical and Biological Systems, 2012, 23, 627-636.