Miao, J.; Hua, S.; Li, S* "Assessment of density functionals on intramolecular dispersion interaction in large normal alkanes " Chem. Phys. Lett. 541, 7 (2012).   PDF

Guo, Y.; Li, W.; Li, S* "An improved localized molecular-orbital assembler approach for Hartree-Fock calculations of general large molecules " Chem. Phys. Lett. 539, 186(2012). PDF

Kou, Z., Shen, J., Xu, E., Li, S.* "Hybrid coupled cluster methods: combining active space coupled cluster methods with coupled cluster singles, doubles, and perturbative triples" J. Chem. Phys. 136, 194105 (2012).   PDF

Kou, Z., Shen, J., Xu, E., Li, S.* "The coupled cluster approach with a hybrid treatment of connected triple excitations: spectroscopic constants in open-shell diatomic molecules, and bond-breaking or twisting potential energy surfaces" Chem. Phys. 401, 113 (2012).   PDF

Li, W., Guo, Y., Li, S.* "A refined cluster-in-molecule local correlation approach for predicting the relative energies of large systems" Phys. Chem. Chem. Phys. 14, 7854 (2012).   PDF

Zheng, B; Yang, Z.; Bai, J.*; Li, Y; and Li, S.* "High and selective CO2 capture by two mesoporous acylamide-functionalized rht-type metal-organic frameworks" Chem. Commun., 48, 7025 (2012).   PDF

Duan, J., Yang, Z., Bai, J.*, Zheng, B., Li, Y., Li, S.* "Highly selective CO2 capture of an agw-type metal-organic framework with inserted amides: experimental and theoretical studies" Chem. Commun., 48, 3058 (2012).   PDF

Shen, J., Kou, Z., Xu, E., Li, S.* "The coupled cluster singles, doubles, and a hybrid treatment of connected triples based on the split virtual orbitals" J. Chem. Phys. 136, 044101 2012.   PDF