Professor Li was born in July 1969, Hunan Province. He received B.S and M.S. in chemistry from Central South University of Technology in 1990 and 1993, respectively, and PhD in physical chemistry from Nanjing University in 1996. His research experience includes two-year postdoctoral research in Department of Physics, Nanjing University, and two-year postdoctoral work in Department of Chemistry, Texas A&M University. In 2000, he became an associate professor in school of Chemistry and Chemical Engineering, Nanjing University. In 2002, he was promoted to be a full professor. Now he is the dean of School of Chemistry and Chemical Engineering, Nanjing University.

 In 2002, he received Outstanding Young Chemist Award of Chinese Chemical Society. In 2006, he was awarded the National Science Fund for Distinguished Young Scholars. In 2008, he won the Pople Medal of Asian Pacific Association of Theoretical & Computational Chemists. In 2009, he was appointed as Changjiang Scholar Chair Professor by Chinese Ministry of Education. He received Science & Technology Award for Chinese Youth and Outstanding Young Chemist Award of Chinese Chemical Society and Royal Society of Chemistry in 2009, and QSCP Promising Scientist Prize of CMOA (Centre de Mécanique Ondulatoire Appliquée) in 2011. In 2019, he won the First Prize of Natural Science Award by the Chinese Ministry of Education.

    He was elected as the board member of Chinese Chemical Society (2011)，board of directors of International Society for Theoretical Chemical Physics (2013), the board member of the World Association of Theoretical and Computational Chemists (2014), and the board member of Asia-Pacific Association of Theoretical & Computational Chemists (2016), vice director of the Theoretical Chemistry Committee of Chinese Chemical Society (2018). In 2017, he was elected as a member of the International Academy of Quantum Molecular Science. In 2020, he was elected as fellow of Chinese Chemical Society. He is currently an Editorial Board Member of: Molecular Physics (Taylor & Francis), Progress in Chemistry (CAS), and Electronic Structure.