Fang, T., Shen, J., Li, S.* "Block correlated coupled cluster method with a complete active-space self-consistent-field reference function: the implementation for low-lying excited states" J. Chem. Phys. 129,234106 (2008)   PDF

Shen, J., Fang, T., Li, S.* "Singlet-triplet Gaps in Substituted Carbenes predicted from Block-Correlated Coupled Cluster Method" Sci. China Ser. B-Chem. 51,1197 (2008)   PDF

Shen, J., Fang, T., Li, S.,* Jiang, Y "Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for the Prediction of Activation Barriers, Spectroscopic Constants in Diatomic Molecules, and Singlet-triplet Gaps in Diradicals" J. Phys. Chem. A 112,12518 (2008)   PDF

Li, J., Li, S.* "A DFT Study toward Understanding the High Activity of Fe-Exchanged Zeolites for the Fast Selective Catalytic Reduction of Nitrogen Oxides with Ammonia" J. Phys. Chem. C 112, 16938 (2008)    PDF

Hua, W., Fang, T., Li, W., Yu, J.G., Li, S.* "Geometry Optimizations and Vibrational Spectra of Large Molecules from a Generalized Energy-Based Fragmentation Approach" J. Phys. Chem. A 112, 10864 (2008)   PDF

Li, J., Li, S.* "Energetics and Mechanism of Dinitrogen Cleavage at a Mononuclear Surface Tantalum Center: A New Way of Dinitrogen Reduction" Angew. Chem. Int. Ed. 47, 8040 (2008)   PDF

Tao Fang, Jun Shen, Shuhua Li* "Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: the formula for general active spaces and its allications for multibond breaking systems" J. Chem. Phys. 128, 224107 (2008)   PDF

Yong Guo, Shuhua Li* "Unusual Concerted Lewis Acid-Lewis Base Mechanism for Hydrogen Activation by a Phosphine-Borane Compound " Inorg. Chem. 47, 6212 (2008)   PDF

Bo Zheng, Hao Dong, Junfeng Bai*, Yizhi Li, Shuhua Li*, Manfred Scheer* "Temperature Controlled Reversible Change of the Coordination Modes of the Highly Symmetrical Multitopic Ligand To Construct Coordination Assemblies: Experimental and Theoretical Studies " J. Am. Chem. Soc. 130, 7778 (2008)   PDF

Jun Shen, Tao Fang, Weijie Hua, Shuhua Li*  "Spectroscopic Constants of Single-Bond Diatomic Molecules and Singlet-Triplet Gaps of Diradicals by the Block-Correlated Cluster Theory " J. Phys. Chem. A 112, 4703 (2008)   PDF

Yong Guo, Shuhua Li*  "A Novel Addition Mechanism for the Reaction of "Frustrated Lewis Pairs" with Olefins" Eur. J. Inorg. Chem. 2501 (2008)   PDF

Xu BH, Tao JC, Li YZ, Li SH*, Yan H* "Metal-induced B-H bond activation: Addition of methyl acetylene monocarboxylate to CpCo half-sandwich complexes containing a chelating 1,2-dicarba-closo-dodecaborane-1,2-dichalcogenolate ligand" Organometallics 27, 334 (2008)   PDF

Cheng YC, Wu XL*, Li SH, Chu PK "Ab initio determination of lattice dynamics and thermodynamics of beta-BC2N" Solid State Communications 146, 69 (2008)   PDF

Cheng YC, Wu XL*, Zhu J, Xu LL, Li SH, Chu PK "Optical properties of rocksalt and zinc blende AlN phases: First-principles calculations" J. Appl. Phys. 103, 073707 (2008)   PDF

Li H, Li W, Li SH, Ma J* "Fragmentation-based QM/MM simulations: Length dependence of chain dynamics and hydrogen bonding of polyethylene oxide and polyethylene in aqueous solutions" J. Phys. Chem. B 112, 7061 (2008)   PDF

Zhang YL, Ge HM, Zhao W, Dong H, Xu Q, Li SH, Li J, Zhang J, Song YC, Tan RX*
" Unprecedented immunosuppressive polyketides from Daldinia eschscholzii, a mantis-associated fungus" Angew. Chem. Int. Ed. 47, 5823 (2008)   PDF