近期论文

Yu Hai-tao, Li Ming-xia, Han Ke-li, A Combined Density Functional Theory and Coupled Cluster Method Investigation of the Structural Properties and Stabilities of Radical CH2CP and Its Isomers. J. Phys. Chem. A, 2006, 110, 2411-2420
Yu Haitao, Predicting potential stable isomers on the singlet surface of the [H,P,C,S] system by the MP2 and QCISD(T) methods. Theor. Chem. Acc., 2007, 117, 49–56.
Yan-Li Zhao, Wei Kan, Hua Zhong, Hai-Tao Yu*, Hong-Gang Fu, Combined DFT, QCISD(T), and G2 mechanism investigation for the reactions of carbon monophosphide CP with unsaturated hydrocarbons allene CH2CCH2 and methylacetylene CH3CCH, J. Comput. Chem., 2007, 28(7), 1221–1233.
Ying Xie, Hai-tao Yu, Guo-xu Zhang, Hong-gang Fu, Jia-zhong Sun, First-Principles Investigation of Stability and Structural Properties of the BaTiO3 (110) Polar Surface, J. Phys. Chem. C, 2007, 111(17), 6343–6349.
Wei Kan, Hai-tao Yu and Hong-gang Fu，Method and basis set dependence of the energetics and geometries of HC(S)CN+ and HCNCS+，J. Mol. Struct. THEOCHEM, 2007, 813(1-3), 73-75.
Wei Kan, Hai-Tao Yu, Hong-Gang Fu, Yi-Qun Wu, Theoretical investigation on the protonation reactions and products of the stable [N,C,C,S] isomers, J. Comput. Chem.,2007, 28(15), 2472-2482.
Ying Xie, Hong-gang Fu, Hai-tao Yu, Guo-xu Zhang, Jia-zhong Sun, A first-principles investigation into the ferroelectric and antiferrodistortive instabilities of cubic SrTiO3, J. Phys.: Condens. Matter 19 (2007) 506213 (9pp).
Ying Xie, Hai-tao Yu, Guo-xu Zhang and Hong-gang Fu, Lattice dynamics investigation of different transition behaviors of cubic BaTiO3 and SrTiO3 by first-principles calculations. J. Phys.: Condens. Matter, 2008, 20, 215215 (8pp)
Li-wei Zhao, Wei Kan, Hai-Tao Yu, Theoretical investigation on the radical-neutral reaction mechanism of CP with CH2CO and the structural nature of several low-lying intermediates, J. Mol. Struct. THEOCHEM, 2008, 861, 46-56
Guo-Xu Zhang, Ying Xie, Hai-Tao Yu, Hong-Gang Fu, First-principles calculations of the stability and electronic properties of the PbTiO3 (110) polar surface, J. Comput. Chem., 2009, 30(12), 1785–1798
Wei Kan, Hua Zhong, Hai-Tao Yu，Theoretical prediction regarding structural and thermodynamical characteristics of stable CH3PO2 isomers and unimolecular decomposition mechanisms of species CH3P(＝O)2, CH3O-P＝O, and CH2＝P(＝O)OH, J. Comput. Chem., 2009, 30(14), 2334-2350
Shu-yao Yan, Ying Xie, Tao Liu and Hai-tao Yu, Electronic structures and ferroelectric instabilities of cubic AVO3 (A = Sr, Ba, and Pb) perovskites by first-principles calculations, J. Phys.: Condens. Matter, 2010, 22(12), 125501(7pp)