Hui Chen, Shuhua Li* "CASPT2//CASSCF Study on the Photolysis Mechanism of 2,3-Diazabicyclo[2.1.1]hex-2-ene: C-N versus C-C Cleavage" J. Org. Chem. 71, 9013 (2006)   PDF

Hui Chen, Shuhua Li* "Theoretical Study on the Excitation Energies of Six Tautomers of Guanine: Evidence for the Assignment of the Rare Tautomers" J. Phys. Chem. A 110, 12360 (2006)   PDF

Jianyi Wang, Shuhua Li* "Theoretical Study Toward Understanding the Catalytic Mechanism of Pyruvate Dehydrogenase Multienzyme Complex E1 Component" J. Theor. Comput. Chem. 5, 447 (2006)   PDF

Zongxin Pi, Shuhua Li* "Theoretical Study on the Diels-Alder Reaction between 2-Methylacrolein and Cyclopentadiene Catalyzed by a Cationic Oxazaborolidine Lewis Acid" J. Phys. Chem. A 110, 9225 (2006)   PDF

Shuhua Li*, Jun Shen, Wei Li, and Yuansheng Jiang,  "An efficient implementation of the "cluster-in- molecule" approach for local electron correlation calculations. " J. Chem. Phys. 125, 074109 (2006)   PDF

Hui Chen and Shuhua Li* "Ab initio study on deactivation pathways of excited 9H-guanine" J. Chem. Phys. 124, 154315 (2006)   PDF

Wei Li, Tao Fang, and Shuhua Li* "A fragment energy assembler method for Hartree-Fock calculations of large molecules" J. Chem. Phys. 124, 154102 (2006)    PDF

Jianyi Wang and Shuhua Li* "Catalytic Mechanism of 6-Phosphogluconate Dehydrogenase: A Theoretical Investigation" J. Phys. Chem. B. 110, 7029 (2006)   PDF

Jing Ma*, Shuhua Li, Wei Li  "A multireference configuration interaction method based on the separated electron pair wave functions" J. Comput. Chem. 27, 39 (2006)   PDF

Jiang GQ, Li YZ, Hua WJ, Song Y, Bai JF*, Li SH*, Scheer M, You XZ "A supramolecular assembly of {Fe10} molecular wheels with tubular structures" Crystengcomm 8, 384 (2006)    PDF

Wei ML, He C, Hua WJ, Duan CY*, Li SH, Meng QJ* "A large protonated water cluster H+(H2O)(27) in a 3D metal-organic framework" J. Am. Chem. Soc. 128, 13318 (2006)   PDF