Born August 27, 1962 in Jiangxi, China
Professor, Department of Chemistry, Tsinghua University, 100084 Beijing, China
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Outstanding Young Scientist Award of the National Natural Science Foundation of China (2004);
National Talents Program Award (2006);
IAQMS Member (2008);
Changjiang Scholar Chair Professor (2008);
Fellow of the Royal Society of Chemistry (2009);
Foreign Member of the Academia Europaea (2011);
Chinese Chemical Society - AkzoNobel Chemical Sciences Award (2012);
Fellow of the Royal Academy of Belgium (2013);
National Merit Scientist Award (2014);
WATOC Scientific Board (2017).
Elected Executive Board Member of the Chinese Chemical Society (2011-2014, 2015-2018);
Chairman of the Theoretical Chemistry Committee of the Chinese Chemical Society (2015-2018);
Associate Editor of the Journal of Materials Chemistry A (2016-) and Acta Chimica Sinica (2012-).
Editorial/Advisory Board Member of: National Science Review, Journal of Physical Chemistry, Chemical Physics Letters, WIRES Comput Mol Sci, Theoretical Chemistry Accounts, Advanced Theory & Simulation, Nanoscale, Chinese Science Bulletin, Chem Asian J, J Mater Chem C, Progr. in Chem.
"Theoretical Chemistry: Principle and Application", Zhigang Shuai and Jiushu Shao (China Science Press, Beijing, 2008). "Theory of Charge Transport in Carbon Electronic Materials",
Zhigang Shuai, Linjun Wang, and Chenchen Song (Springer, Heidelberg, 2012). "Theory, Modeling and Simulation of Nanostructures and Functions",
Zhigang Shuai and Ke Xia (China Science Press, Beijing, 2012). Plus over 340 articles in theoretical, physical, and materials chemistry.
Theory promises brighter polymer light-emitting-diodes through novel insight into the spin-dependent exciton dynamics for the electroluminescence; Development of quantum chemistry density matrix renormalization group theory and its time-dependent formalism: application to the excited states electronic structures and spectroscopies for semiconducting polymers and molecular aggregates; Theoretical descriptions for charge transport in organic and carbon electronic materials covering localized hopping and delocalized surfing mechanisms, highlighting the quantum nuclear tunneling effect and proposition of the negative isotope effect; Vibration correlation function formalism for excited state non-radiative decay, quantitative prediction of molecular light-emitting quantum efficiency and theoretical interpretations of the exotic aggregation induced emission and organic room temperature phosphorescence phenomenon; Simulation of polymer photovoltaic and thermoeletric processes.