1.Li, Jia; Chen, Xian-Yang; Qiu, Yi-Xiang; Wang, Shu-Guang “Spin-Flip Reaction of Re + CH4-A Relativistic Density Functional Theory Investigation” J. Phys. Chem. A 2009, 113, 8471-8477.
2.Li, Jia; Qiu, Yi-Xiang; Wang, Shu-Guang “Metal-Phosphorus Bonding in Complexes W@Au12PX3 (X = H, F, Cl, Br, I, Me, OMe) and [M@Au-12](PH3)-P-q (M-q = Hf2-, Ta-, W, Re+, Os2+, Ir3+, pt(4+), Au5+): Relativistic DFT Investigations” J. Phys. Chem. A 2009, 113, 1646-1652.
3.Li, Jia; Wang, Shu-Guang “Phosphane-stabilized gold clusters: investigation of the stability of [Au-13(PMe2Ph)(10)Cl-2](3+) ” J. Molecular Modeling 2010, 16, 505-512.
4.Fu, Yi; Li, Jia; Wang, Shu-Guang “Bonding and electronic structures in W@Au(12)AE complexes (AE= NO+, CO, BF, CN-, or BO-): analogies among ligands isoelectronic to carbon monoxide ” J. Molecular Modeling 2010, 16, 9-16.
5.Qiu Yixiang; Li Jia; Wang Shuguang “Theoretical Investigations on Ligand-stabilized Binary Transition-metal Cluster [PdAu8(PR3)(8)](2+) (R=Me, OMe, H, F, Cl, CN) ” ACTA CHIMICA SINICA 2010, 68, 611-616.
6.Qiu Yixiang; Li Jia; Wang Shuguang “Quantum Chemical Theoretical Investigations on Dinuclear Palladium Complexes Pd2L2 and Pd2L2X2 (L = Me2PCH2PMe2; X = F, Cl, Br, I, H) ” ACTA CHIMICA SINICA 2010, 67, 1585-1590.