Shen, J., Li, S.* "Comparison of some multireference electronic structure methods in illustrative applications" Sci. China Chem. 53, 289 (2010, feature article)   PDF

Shen, J., Xu, E., Kou, Z., Li, S.* "A coupled cluster approach with a hybrid treatment of connected triple excitations for bond-breaking potential energy surfaces" J. Chem. Phys. 132, 114115 ( 2010)   PDF

Zeng, G., Li, S.* "Mechanistic insight on the hydrogenation of conjugated alkenes with H2 catalyzed by early main-group metal catalysts" Inorg. Chem. 49, 3361 ( 2010)   PDF

Tao, J., Li, S.* "Theoretical Study on the Mechanism of the Petasis-type Boronic Mannich Reaction of Organoboronic Acids, Amines, and alpha-Hydroxy Aldehydes" Chin. J. Chem. 28, 41 (2010)   PDF

Tao, J., Li, S.* "Theoretical Study on the Mechanism of H2 Activation Mediated by two transition metal thiolate complexes: Homolytic for Ir, Heterolytic for Rh" Dalton Trans. 39, 857 ( 2010)   PDF

Yang, Z., Hua, S., Hua, W., Li, S.* "Low-Lying Structures and Stabilities of Large Water Clusters: Investigation Based on the Combination of the AMOEBA Potential and Generalized Energy-Based Fragmentation Approach" J. Phys. Chem. A 114, 9253 (2010)   PDF

Hua, S., Hua, W., Li, S.* "An Efficient Implementation of the Generalized Energy-Based Fragmentation Approach for General Large Molecules" J. Phys. Chem. A 114, 8126 (2010)   PDF

Xu, E., Shen, J., Kou, Z., Li, S.* "Coupled cluster with singles, doubles, and partial higher-order excitations based on the corresponding orbitals: The formulation and test applications for bond breaking processes" J. Chem. Phys. 132, 134110 ( 2010)   PDF

Hua, W., Gao, B., Li, S.,Agren, H., Luo, Y*. "X-ray Absorption Spectra of graphenes from first-principles simulations." Phys. Rev. B 132, 134110 ( 2010)   PDF

Hua, W., Yamane, H., Gao, B., Jiang, J, Li, S., Kato, H. S., Kawai, M., Hatsui, T., Luo, Y.*, Kosugi, N.*, Agren, H.* "Systematic study of soft-X-ray spectra of poly(dG)poly(dC) and poly(dA)poly(dT) DNA duplexes" J. Phys. Chem. B 114, 7016 (2010)   PDF

Hua, W., Gao, B., Li, S., Agren, H., Luo, Y.* "Refinement of DNA structures through NEXAFS analysis: applications on guanine and cytosine nucleobases, nucleosides and nucleotides" J. Phys. Chem. B 114, 13214 (2010)   PDF