Developed methodologies for free energy calculations and Monte Carlo methods to study complicated molecules and materials. Successfully combined atomistic scale simulation method with mesoscale simulation method to study functional materials, polymer solar cells, and nano-materials. Collaborated with pharmaceutical companies: Pfizer, Sanofi-Aventis, Boerhinger-Ingelhem, Accelerator for drug design with GPCRs. Successfully developed one compound with Sanofi-Aventis, which went to preclinical trial. Published over 170 papers on high level journals, including J. Am. Chem. Soc., Nat. Commun. etc. Serve as a member of computational chemistry committee of Chinese Chemical Society and editorial board member of “Frontiers in Materials" and CCADD.