[1] L. Zhang, D. Xie, D. Xu, H. Guo, Reactivity of metaphosphate and thiometaphosphate in water: A DFT study, The Journal of Physical Chemistry A, 109 (2005) 11295-11303.

[2] D. Xie, D. Xu, L. Zhang, H. Guo, Theoretical study of general base-catalyzed hydrolysis of aryl esters and implications for enzymatic reactions, The Journal of Physical Chemistry B, 109 (2005) 5259-5266.

[3] L. Zhang, D. Xie, Density functional theory study of proton transfer in carbonic anhydrase, Chinese Science Bulletin, 50 (2005) 2557-2559.

[4] L. Zhang, D. Xie, J. Zeng, Electronic excitations of green fluorescent proteins: Modeling solvatochromatic shifts of chromophore model compounds in solutions, Journal of Theoretical and Computational Chemistry, 5 (2006) 375-390.

[5] L. Zhang, D. Xie, D. Xu, H. Guo, Supermolecule density functional calculations suggest a key role for solvent in alkaline hydrolysis of p-nitrophenyl phosphate, Chemical Communications, (2007) 1638-1640.

[6] Y. Zhu, Y. Guo, L. Zhang, D. Xie, A computational investigation on the sequential rearrangement mechanism of 2-allyl-2, 4, 5-hexatrienaldehyde involving [1, 5]-hydrogen migration and 8π-electrocyclization, Journal of computational chemistry, 28 (2007) 2164-2169.

[7] C. Wang, D. Xu, L. Zhang, D. Xie, H. Guo, Molecular dynamics and density functional studies of substrate binding and catalysis of arginine deiminase, The Journal of Physical Chemistry B, 111 (2007) 3267-3273.

[8] W. Yan, L. Zhang, D. Xie, J. Zeng, Electronic excitations of green fluorescent proteins: modeling solvatochromatic shifts of red fluorescent protein chromophore model compound in aqueous solutions, The Journal of Physical Chemistry B, 111 (2007) 14055-14063.