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

发布日期:2020年11月04日   浏览次数:

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

报告人:Prof. Jochen Blumberger, University College London(伦敦大学学院)

时间:2020年11月12日16:00

地点:曾呈奎楼3楼B311

报告摘要:

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.

 

报告人简介:

Jochen Blumberger教授于1990年至1995年就读于奥地利威尔斯化学工程技术学校,1996年至2001年在瑞士苏黎世联邦理工学院获跨学科自然科学硕士学位,2001年去纽约大学交流,2001年至2004年获剑桥大学博士学位,2004年至2006年在宾夕法尼亚大学做博后,2006-2009年和2009-2014年分别在剑桥大学和伦敦大学学院做研究员,2009年至今在伦敦大学学院从教,2015获教授职称,主要从事非绝热分子动力学方法的发展,太阳能电池材料中激子和电荷转移过程的模拟,计算电化学,计算生物电子学,配体结合蛋白质的分子模拟等研究。

 

报告人 Prof. Jochen Blumberger, University College London 时间 2020年11月12日16:00
地点 曾呈奎楼3楼B311 月份 11
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