Postdoc: University of Mons, Belgium

Ph. D.: Fudan University, Shanghai

M. Sc.: Jinan University, Guangzhou

B. Sc.: Sun Yat-sen University, Guangzhou

Zhigang Shuai received B.Sc. in 1983 from Sun Yat-sen University majoring in physics, M. Sc. from Jinan University in Guangzhou and PhD in theoretical physics in 1989 from Fudan University in Shanghai. Then, he went to Belgium as a postdoc in University of Mons. In 2000, he became a research professor with the support of “Hundred-Talent Program” in the Institute of Chemistry of the Chinese Academy of Sciences. He was granted the Outstanding Young Investigator’s Fund from the National Natural Science Foundation of China in 2004. He moved to Tsinghua University in 2008 as a Changjiang Scholar Chair Professor. And since 2022, he joined the School of Science and Engineering, the Chinese University of Hong Kong, Shenzhen as X. Q. Deng Presidential Chair Professor. He served as Associate Dean (Research) since 2023. 

Zhigang Shuai’s research field covers theoretical chemistry, condensed matter physics and computational materials science. He has developed the quantum chemistry density matrix renormalization group (DMRG) algorithm and its time-dependent formalism for the electronic structure and quantum dynamics. He has developed computational methods to modelling and understanding the light-emitting, carrier transport, and energy conversion processes for organic and polymeric materials. He is interested in quantum computing for molecular system. The computational package MOMAP developed by his research group has been successfully commercialized. He has authored/coauthored more than 460 scientific articles (H-factor 96) and five books, plus a dozen of book chapters.

He was the recipient of the Chinese Chemical Society – AkzoNobel Chemical Science Award (2012), the French Chemical Society Prix Franco-Chinois (2018), and the First-Class Award of Beijing Municipal Natural Science Prize (2020). He has been elected to the International Academy of Quantum Molecular Science in 2008 and served as vice president from 2018 to 2023. He was elected as Fellow of the Royal Society of Chemistry in 2009, foreign member of the Academia Europaea in 2011 and foreign member of the Royal Academy of Belgium in 2013, and the scientific board member of the World Association of Theoretical and Computational Chemists (WATOC) in 2017. He was elected to the Executive Board of the International Union of Pure and Applied Chemistry (IUPAC) in 2023. He has been elected as the Vice President of the Chinese Chemical Society consecutively in 2018 and in 2022. He has been awarded by Elsevier as the most cited Chinese Researchers since 2020 and the World’s Top 2% Scientists from Stanford University since 2020.

Books:

1. “Density Matrix Renormalization Group (DMRG) Based Approaches in Computational Chemistry”, Haibo Ma, Ulrich Schollwöch, Zhigang Shuai, Elsevier (Amsterdam), 2022. 
2. “Theory and Computational Studies of Organic OptoElectronic Materials”, Ed. Zhigang Shuai, Science China Press (Beijing), 2020. (in Chinese)
3. “Theory, Computation and Modeling of Nanostructures and Properties”, Eds. By Zhigang Shuai and Ke Xia, Science China Press (Beijing), 2012. (in Chinese)
4. “Theory of Charge Transport in Organic Carbon Electronic Materials”, Zhigang Shuai, Linjun Wang, Chenchen Song, Springer (Heidelberg), 2012.
5. “Principle and Application of Theoretical Chemistry”, Eds. Zhigang Shuai and Jiushu Shao, Science China Press (Beijing), 2008. (in Chinese)

Selected recent publications:

1. Zhigang Shuai, Faster holes by delocalization. Nature Materials, 2023, 22, 1277
2. Jiajun Ren, Weitang Li, Tong Jiang, Yuanheng Wang, Zhigang Shuai, Time-dependent density matrix renormalization group method for quantum dynamics in complex systems. WIREs Comput Mol Sci., 2022, e1614
3. Weitang Li, Jiajun Ren, Sainan Huai, Tianqi Cai, Zhigang Shuai, Shengyu Zhang, Efficient quantum simulation of electron-phonon systems by variational basis state encoder. Phys. Rev. Research, 2023, 5, 023046
4. Yuanheng Wang, Jiajun Ren, Zhigang Shuai, Minimizing non-radiative decay in molecular aggregates through control of excitonic coupling. Nature Communications, 2023, 14, 5056.
5. Yu Wang, Qian Peng, Zhigang Shuai, A computational scheme for evaluating the phosphorescence quantum efficiency: applied to blue-emitting tetradentate Pt(II) complexes. Mater. Horiz., 2022, 9, 334
6. Weitang Li, Jiajun Ren, Zhigang Shuai, A general charge transport picture for organic semiconductors with nonlocal electron-phonon couplings. Nature Communications, 2021, 12, 4260.
7. Qi Ou, Yihan Shao, and Zhigang Shuai, Enhanced Reverse Intersystem Crossing Promoted by Triplet Exciton–Photon Coupling. J. Am. Chem. Soc., 2021, 143, 42, 17786
8. Q. Peng, Z. Shuai, Molecular mechanism of aggregation-induced emission. Aggregate, 2021, 2, e91
9. Xin Feng, Xingliang Peng, Baixin Peng, Zexin Li, Wentao Huang, Sijie Yang, Ke Pei, Zongdong Sun, Fuqiang Huang, Huiqiao Li, Zhigang Shuai, Tianyou Zhai, Effect of strong intermolecular interaction in 2D inorganic molecular crystals. J. Am. Chem. Soc. 2021, 143, 48, 20192
10. Huili Ma, Qian Peng, Zhongfu An, Wei Huang, Zhigang Shuai, Efficient and Long-Lived Room-Temperature Organic Phosphorescence: Theoretical Descriptors for Molecular Designs. J. Am. Chem. Soc., 2019, 141, 1010

For Full publications, https://www.scopus.com/authid/detail.uri?authorId=7004784475 or http://www.shuaigroup.net/index.php/publications