Professor Li, born in July 1969 in Hunan Province, China, obtained his Bachelor's degree and Master's degree from Department of Chemistry at Central South University of Technology in 1990 and 1993, respectively. He received his PhD from School of Chemistry and Chemical Engineering at Nanjing University in 1996. Subsequently, he conducted postdoctoral research at Department of Physics of Nanjing University (1996-1998) and Department of Chemistry at Texas A&M University, USA (1998-2000). From 2000 to 2002, he served as an associate professor at School of Chemistry and Chemical Engineering of Nanjing University. Since 2002, he has been a professor and a PhD supervisor at the same school. He is currently the Dean of School of Chemistry and Chemical Engineering.

 His research interests include the development of linear scaling methods for large molecules and periodic systems, novel electronic structure methods for strongly correlated systems, and computation-driven reaction design. His achievements have been recognized with a number of awards and honors. In 2002, he received the Young Chemist Award from the Chinese Chemical Society. In 2006, he was granted the National Science Fund for Distinguished Young Scholars. In 2008, he was awarded the Pople Medal by the Asia-Pacific Association of Theoretical and Computational Chemists. In 2009, he was appointed as a Chang Jiang Scholar Distinguished Professor by the Ministry of Education. The same year, he received the 11th Science and Technology Award for Chinese Youth and the 2nd Outstanding Young Chemist Award of Chinese Chemical Society and Royal Society of Chemistry. In 2010, he received the Contribution Award for Innovation (China's Overseas Chinese Community). In 2011, he was awarded the Promising Scientist Prize by the Organizing Committee of the QSCP (Quantum Systems in Chemistry and Physics) conference series. In 2019, he received the First Prize of Natural Science from the Ministry of Education.

    He was elected as the board member of the Chinese Chemical Society (2011), the International Society for Theoretical Chemical Physics (2013), the World Association of Theoretical and Computational Chemists (2014), and the Asia-Pacific Association of Theoretical and Computational Chemists (2016). In 2017, he was elected as a member of the International Academy of Quantum Molecular Science. In 2019, he was selected as a leading talent in the National Science and Technological Innovation Program. In 2020, he was elected as a fellow of the Chinese Chemical Society. In 2022, he was selected as one of the first group of New Cornerstone Researchers and appointed as the director of the Theoretical Chemistry Committee of the Chinese Chemical Society. He currently serves as an editorial board member for J. Phys. Chem A, Molecular Physics, Electronic Structure, and Progress in Chemistry.