Y. Guo, W. Li, and S. Li*, "An efficient linear scaling procedure for constructing localized orbitals of large molecules based on the one-particle density matrix" J. Chem. Phys. 135, 134107 (2011). DOI:10.1063/1.3644893    PDF

G. Zeng and S. Li*, "Insights on Dehydrogenative Coupling of Alcohols and Amines catalyzed by a (PNN)−Ru(II) Hydride Complex: Unusual Metal−Ligand Cooperation" Inorg. Chem. 2011, in press. DOI: 10.1021/ic200205e   PDF

S. Hua, L. Xu, W. Li, and S. Li*, "Cooperativity in Long alpha- and 3_10-Helical Polyalanines: Both Electrostatic and van der Waals Interactions Are Essential" J. Phys. Chem. B 2011, 115, 11462. DOI:10.1021/jp203423w   PDF

Yang, Z., Hua, S., Hua, W., Li, S.* "Structures of neutral and protonated water clusters confined in predesigned hosts: A quantum mechanical/molecular mechanical study" J. Phys. Chem. B 2011, 115, 8249.   PDF

Xu, E., Kou, Z., Li, S.* "A coupled cluster approach with excitations up to six orbital pairs: The formulation and test applications for bond breaking processes" J. Chem. Phys. 2011, 134, 234104.   PDF

Hua, W., Xu, L., Luo, Y., Li, S.* "Understanding the Influence of Guest-Host Interactions on the Conformation of Short Peptides in a Hydrophobic Cavity: A Computational Study" Chem. Phys. Chem. 2011, 12, 1325.   PDF

Shen, J., Xu, E., Kou, Z., Li, S.* "New coupled cluster approaches based on the unrestricted Hartree-Fock reference for treating molecules with multireference character " Phys. Chem. Chem. Phys. (perspective), 2011, 13, 8795.   PDF

Shen, J., Kou, Z., Xu, E., Li, S.* "The coupled cluster approach with a hybrid treatment of connected triple excitations based on the restricted Hartree-Fock reference " J. Chem. Phys. 2011, 134, 044134.   PDF

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