Xin Wang, Shuhua Li,* and Yuansheng Jiang "A Theoretical Study of the Mechanism of Phosphine-Catalyzed Hydroalkoxylation of Methyl Vinyl Ketone " J. Phys. Chem. A. 109, 10770 (2005)   PDF

Jianyi Wang, Hao Dong, Shuhua Li*, and Hongwu He "Theoretical Study toward Understanding the Catalytic Mechanism of Pyruvate Decarboxylase" J. Phys. Chem. B. 109, 18664 (2005)   PDF

Hui Chen, Shuhua Li* "Theoretical Study on the Photolysis Mechanism of 2,3-Diazabicyclo[2.2.2]oct-2-ene" J. Am. Chem. Soc. 127, 13190 (2005)   PDF

Hui Chen and Shuhua Li* "Theoretical Study toward Understanding Ultrafast Internal Conversion of Excited 9H-Adenine" J. Phys. Chem. A 109, 8443 (2005)   PDF

Shuhua Li*, Wei Li, and Tao Fang "An Efficient Fragment-Based Approach for Predicting the Ground-State Energies and Structures of Large Molecules" J. Am. Chem. Soc. 127, 7215 (2005)   PDF

Wei Li, Shuhua Li* "A localized molecular-orbital assembler approach for Hartree–Fock calculations of large molecules" J. Chem. Phys. 122, 194109 (2005)   PDF

Hui Chen, Shuhua Li* "Mechanism of ruthenium-catalyzed Alder ene-type reaction: A theoretical study " Organometallics 24, 872 (2005)   PDF

Yang X, Wu XL*, Li SH, Li H, Qiu T, Yang YM, Chu PK, Siu GG. "Origin of the 370-nm luminescence in Si oxide nanostructures" Appl. Phys. Lett. 86, 201906 (2005)   PDF