方为报告：A quantum transition state theory for reaction rates
Theoretical modelling of reaction rates is crucial to a broad range of fields. Despite the great success of the well-known classical transition state theory (TST), it could not model quantum tunnelling, which is very important in reactions that involves proton transfer. Thanks to the Feynman path integral, the instanton rate theory can be practically formulated into a quantum TST-like method, which can be used to study quantum tunnelling in system described with ab initio electronic structure. Here I present examples of recent applications of the instanton theory in understanding hydrogen and water diffusion on surfaces, as well as recent developments of an improved instanton rate theory.
 Fang W, Chen J, Rossi M, et al. The journal of physical chemistry letters, 2016, 7(11): 2125-2131.
 Fang W, Richardson J O, Chen J, et al. Physical review letters, 2017, 119(12): 126001.
B.Sci — School of Physics, Peking University (China)
Ph.D — Department of Chemistry, London Centre for Nanotechnology and Thomas Young Centre, University College London (UK)
Current — Postdoc at laboratory of physical chemistry, ETH, Zurich (Switzerland)
His research focuses on understanding the effects of the quantum mechanical nature of the nuclei (i.e. tunneling and zero point energy) at the atomic level using state-of-the-art computer simulations. These effects are interesting and important (even at room temperature for some processes) as they impact the binding strength of hydrogen bonded systems and can have dominating contributions to chemical reactions involving proton transfer.