ABSTRACT OF THE TALK
With rapid development of computation technology and theoretical chemistry, the discovery of new materials is no longer a pure experimental subject. Comparing with traditional trial-error strategy for material discovery, materials simulation and design is an emerging subject with increasing attention. For example, US employed several projects including materials genome project, machine learning for material discovery and so on. In this talk, I would introduce the recent progress of my group in the field of materials simulation and design. We developed series of theories for predicting material properties, applied these theories for designing and screening the materials with desired properties, and eventually synthesized the designed materials. I would present several examples with emphasis on conjugated microporous polymers. Based on these examples, I would show the high efficiency of materials simulation and design.
Prof. Wei-Qiao Deng obtained his PhD degree from Caltech at 2004. After graduation, he worked as associate scientific research and assistant professor at Caltech and Nanyang Technological University, respectively. At 2009, he joined the faculty of Dalian Institute of Chemical Physics and has been working there since then. His work focuses on materials simulation and design. Current research interests are related to microporous polymers applied in energy and environmental applications, such as carbon dioxide capture and conversion, solar cells, hydrogen storage, water treatment, etc. He published more than 100 scientific research papers with citations more than 4000. He obtained several awards for his researches, for example, national outstanding young investigator grand (2015), natural science award of Liaoning province (2015).
Bi-Weekly Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai