Shuhua Li

Born July 27, 1969 in Hunan, China.

Professor, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, China

Email:shuhua@nju.edu.cn
Web: external link

The board member of the Asia-Pacific Association of Theoretical and Computational Chemists (2016); The board member of the World Association of Theoretical and Computational Chemists (2014); The board member of International Society for Theoretical Chemical Physics (2013); Cheung Kong Scholarship of Chinese Ministry of Education (2009); The Science and Technology Award for Chinese Youth (2009); Outstanding Young Chemist Award of Chinese Chemical Society and Royal Society of Chemistry (2009); Pople Medal of the Asian Pacific Association of Theoretical & Computational Chemists (2008); Outstanding Young Scientist Award from the National Science Foundation of China (2006); Outstanding Young Chemist Award of Chinese Chemical Society (2002)

Author of:

Important Contributions:

• Linear scaling algorithms for electron correlation calculations of very large molecules and molecular clusters. Development of energy-based fragmentation approach and its generalized version for ab initio ground-state calculations of very large molecules and periodic molecular crystals at various theory levels.
• Block-correlated coupled cluster method and second-order perturbation theory for strongly correlated systems. Efficient excited-state methods for large systems. Efficient localization methods for generating localized molecular orbitals of large systems. Hybrid electron correlation methods.
• Development of computational methods for automatic reaction pathway search. Theoretical investigations of reaction mechanisms and computation-driven organic synthesis.