Team Name: Theoretical and Computational Chemistry Research Team

Team Leader: Gu, Fenglong

Team Member:

Yang, Weitao (Distinguished Professor); Zhu, Chaoyuan (Distinguished Professor); Xu, Xuan; Luo, Yifan; Peng, Daoling; Luo, Qiong; Liu, Hong, Wang, Chaoyang; Peng, Bin; Xu, Zhiguang; Wang, Qianquan; Peng, Liang; Xu, Chao; Sathish Kumar; Chen, Yan

Introduction:

The team leader, Professor Fenglong Gu, is a distinguished professor of "Pearl River Scholars" of Guangdong Province and a leading talent of the Guangdong Special Support Program; one of the academic leaders, Professor Weitao Yang, was approved as a leading talent of Guangdong Province as a distinguished professor of South China Normal University, and a professor of Duke University in the United States. He received honors including the Elected Fellow of the American Physical Society, the academician of the International Institute of Quantum Molecular Sciences, the Humboldt Award for Outstanding American Scientist, the Outstanding Young Chinese Scientist, the "Yangtze River Scholar" Chair Professor of Tsinghua University; the academic leader Professor Chaoyuan Zhu is a distinguished professor of South China Normal University, Professor and doctoral supervisor of Taiwan Jiaotong University, successively engaged in the research of theoretical method of quantum chemistry and applications of computational chemistry in internationally renowned universities and research institutions in Japan and the United States; academic leader Professor Xuan Xu won the third prize of 2008 Guangdong Province Science and Technology Award and the third prize of the "151 Project" as project leader, and the second prize of the 2016 Military Science and Technology Progress Award as project participant.

The theoretical and computational chemistry research team is based in the School of Chemistry of South China Normal University and the Key Laboratory of Environmental Theoretical Chemistry of the Ministry of Education, focusing on the field of theoretical and computational chemistry for a long time, and has always advocated the close connection of frontier basic research achievements with the development of the national economy and major national needs. At present, the research team led by Professor Fenglong Gu, Professor Weitao Yang, Professor Chaoyuan Zhu, Professor Xuan Xu, Professor Yifan Luo, Researcher Daoling Peng, Researcher Hong Liu, and Professor Qiong Luo focus on national major needs, in theoretical and computational chemistry, quantum chemistry theoretical methods, program development, application of computational chemistry, applied quantum chemistry, teaching theory and experimental research, and other aspects of scientific research.

The research areas mainly include: linear scaling theory and program development of super macromolecular systems, non-adiabatic kinetic simulation, theoretical research on chemical reaction mechanism, non-Bonn-Oppenheimer, multiple excited state potential energy plane and non-adiabatic molecular reaction dynamics and molecular spectroscopic theoretical calculation related basic research, linear scaling method and program development, application of theoretical chemical methods to explore the relationship between the materials structure and properties, theoretical design and simulation of polymer materials, the design of new energy materials and high-energy density materials, the design of nonlinear optical materials, and the construction of planar multi-coordination atoms.

The research team has undertaken dozens of national, provincial and ministerial-level scientific research projects, and published hundreds of papers in journals such as J. Am. Chem. Soc. Among them, Professor Yifan Luo won the second prize of Military Science Progress Award of the Science and Technology Committee of the Central Military Commission, one second prize and two third prizes of the Guangdong Provincial Science and Technology Progress Award, the second prize of the National Teaching Achievement Award, and two of both first and second prizes of the Guangdong Teaching Achievement Award.