报告题目：
Computational spectroscopy
– as applied in photophysics, photochemistry, and material science
报告人： 花伟杰 教授（南京理工大学）
报告时间： 2019.9.6（周五）下午14:00
报告地点： F区532
报告摘要：Spectroscopy uses light-matter interaction to probe the structure of molecules and materials. Spectral simulation at the quantum mechanical level can help make reliable interpretations of experimental features, which guarantees correct further analysis to extract the underlying physical insights. In this talk, I will present our recent computational spectroscopy studies in the optical and X-ray regime, in order to elucidate the photophysical/photochemical mechanisms and the structure-spectroscopy relation. With QM/MM approach and time-dependent density functional theory, we simulated UV absorption, and vibrationally-resolved fluorescence and phosphorescence spectra for donor-acceptor molecular co-crystals to help investigate the details of thermally-activated delayed fluorescence (TADF) photophysics. At the multiconfigurational quantum chemistry level, transient X-ray absorption spectroscopy (TXAS) of the isolated uracil molecule was simulated to help identify the photo-decay mechanisms from the π-π* state (S2) and spectral fingerprints of the nπ* dark state (S1). With density functional theory, X-ray photoelectron and absorption spectroscopy of 2D materials (N-doped graphdyine and g-C3N4) was simulated to determine the local structures and make correct spectroscopic interpretations. Good agreement with experiment was achieved in all cases, and we discuss to employ appropriate computational methods for different problems so as to best bridge experiment and theory.
报告人简介：花伟杰，南京理工大学应用物理系“青年拔尖人才选聘计划”教授，博导。南京大学化学本科（2000-2004），南京大学（2004-2010）和瑞典皇家工学院（2007-2011）联合培养理论化学博士。随后在瑞典皇家工学院（2011-2013，2015-2016）和美国加州大学尔湾分校（2013-2015）从事博士后研究。博士后期间获瑞典Lars Hierta 纪念基金会基金（2012），并作为共同负责人获瑞典科学基金会基金（2016-2019）。2016年底回国至今，任南京理工大学教授。2017年获批两项国家自然科学基金，入选江苏省双创计划双创博士。主要研究方向为X射线光谱计算方法发展。通过结合量子化学、凝聚态物理、分子动力学、非线性光学研究分子、生物及纳米材料中的结构、光谱和动力学。近年来主要研究超快非线性X射线光谱的设计和模拟，如将多参考量子化学方法引入到分子阿秒超快非线性X射线光谱射线领域，打破该领域十多年来限制于基态结构研究的局面。在Chemical Science、Angewandte Chemie International Edition、Carbon、Structural Dynamics、Applied Physics Letters、The Journal of Chemical Theory and Computation、Physical Review B等杂志发表学术论文40余篇，其中综述4篇。作为主要作者及参与开发4个光谱计算软件包。
