Catalysts play important roles in chemical reactions, biological processes, and industry applications. The mechanistic studies of catalysis enable the elucidation of how reactions are accelerated by the presence of a catalyst, and the optimization and design of reactions or catalysts. Computational chemistry has been proven to be a powerful tool for the mechanistic studies of catalysis. It is not only possible to calculate the structural parameters of important species interacting with a catalyst, e.g. reactants, intermediates, and products, but also to determine the energetic profiles of every elementary step in a complex reaction, thus to provide a detailed picture of catalysis at the atomic level. Such information is crucial to understand the catalytic process and to aid the catalyst and reaction design. In this talk, I will present our recent works on organocatalysis and transition-metal catalysis to showcase the applications of computational chemistry in understanding catalysis.
Gui-Juan Cheng received her Ph.D. from Peking University in 2010 under the supervision of Prof. Yun-Dong Wu. In 2015, she went to Max-Planck-Institut für Kohlenforschung to work with Prof. Watler Thiel as a postdoctoral researcher. Since July 2018, she has been an Assistant Professor in the Arieh Warshel Institute for Computational Biology, School of Life and Health Sciences, the Chinese University of Hong Kong (Shenzhen). Her research interests include the multi-scale modeling of enzymatic reactions, mechanistic studies of chemical reactions, enzyme design and biosynthesis.
Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai