报告题目：How to model light-driven reactions using quantum chemical calculations.
报告人：Lara Martinez , Tenured Scientist
报告人单位：Spanish Research Council (CSIC)
主持人：陈缙泉 教授
报告时间：6月28日（周五）上午10:30
地点：闵行校区光学大楼B225会议室
报告摘要：
The interaction between light and molecules originates a series of electronic excited states. During the subsequent steps different processes can compete: from radiative decays as fluorescence and/or phosphorescence to non-radiative events as internal conversion and/or intersystem crossing. Since those photoinitiated mechanisms are relevant in many areas as nanotechnology or biomedicine their understanding and characterization from the theoretical/computational point of view is essential. We will briefly revise how to characterize the excited states, their relaxation mechanisms and also time evolution with quantum chemical calculations. We will focus in different methods (from density functional theory to multiconfigurational methods) and also several commercial and non-commercial codes. Finally, using DNA or closely related derivatives as test case we will analyze how the computed properties compare with the experimental counterparts and how they can guide towards the interpretation of the molecule’s excited state dynamics.
报告人简介：
Lara Martinez received her Degree in Chemistry from ‘Universidad de Oviedo’ in 2009 and her PhD from ‘Universidad Autónoma de Madrid’ in 2014 getting the mention of International Doctorate and the Extraordinary Doctorate Award. She performed two postdoctoral stays, first from 2015 to 2017, she joint the group of Dr. R. Improta (CNR-IBB, Naples (Italy)) as postdoctoral researcher and then from 2017 to 2018 she moved to the LIDYL group (CEA/CNRS, France) under the supervision of Dra. D. Markovitsi. Lara Martinez was Assistant Professor from 2018 to 2023 at ‘Universidad Autónoma de Madrid’. Finally in Dec. 2023 she become part of the Spanish Research Council (CSIC) as Tenured Scientist. Her expertise is the use of ab initio calculations for studying interactions between light and molecules with special focus in DNA. She has published ~80 publications on these topics.