题目: Computer Simulation of Charge Transport in Condensed Phases: Organics, Proteins and Oxides

报告人: Prof. Jochen Blumberger, University College London

时间: 2020年11月12日（周四）16:00-18:00

地点: 曾呈奎楼B311（线上）

摘要:

The last few decades have witnessed tremendous progress in Computational Chemistry and Physics due to ever more refined and efficient theoretical algorithms that allow us to solve, albeit still approximately, some of the most fundamental equations that govern chemical and physical processes. As a result, Computational Chemistry has penetrated many sub-disciplines of the Natural Sciences in the last thirty years, from Astrochemistry to Material Science and Biological Physics as a complementary tool that aids our interpretation and understanding of Chemistry and Physics at the molecular level. In my talk, I will survey a number of studies where our group has developed new computational tools or has improved existing ones to gain mechanistic insight into charge transport processes in condensed phases. I will explain the challanges one faces when it comes to describing charge transport processes in organic materials that form the active layers of organic light emitting diodes and organic solar cells, and I will present our simulations of electron flow in some of the most intruiging enzymes that have evolved to export electrons from the inside of the cell to extracellular space. I will also present results on the atomistic structure and dynamics of transition metal oxide/liquid water interfaces relevant for electrochemical water splitting.

报告宼享直播链接：https://m.koushare.com/lives/room/551257