學術交流

學術報告花偉杰 教授(南京理工大學)

時間: 2019-09-04      審核人:      作者:

報告題目:
Computational spectroscopy
– as applied in photophysics, photochemistry, and material science
報告人:  花偉杰  教授(南京理工大學)
報告時間:  2019.9.6(周五)下午14:00
報告地點:  F區532
報告摘要: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.

報告人簡介:花偉杰,南京理工大學應用物理系“青年拔尖人才選聘計劃”教授,博導。南京大學化學本科(2000-2004),南京大學(2004-2010)和瑞典皇家工學院(2007-2011)聯合培養理論化學博士。隨后在瑞典皇家工學院(2011-2013,2015-2016)和美國加州大學爾灣分校(2013-2015)從事博士后研究。博士后期間獲瑞典Lars Hierta 紀念基金會基金(2012),并作為共同負責人獲瑞典科學基金會基金(2016-2019)。2016年底回國至今,任南京理工大學教授。2017年獲批兩項國家自然科學基金,入選江蘇省雙創計劃雙創博士。主要研究方向為X射線光譜計算方法發展。通過結合量子化學、凝聚態物理、分子動力學、非線性光學研究分子、生物及納米材料中的結構、光譜和動力學。近年來主要研究超快非線性X射線光譜的設計和模擬,如將多參考量子化學方法引入到分子阿秒超快非線性X射線光譜射線領域,打破該領域十多年來限制于基態結構研究的局面。在Chemical Science、Angewandte Chemie International Edition、Carbon、Structural Dynamics、Applied Physics Letters、The Journal of Chemical Theory and Computation、Physical Review B等雜志發表學術論文40余篇,其中綜述4篇。作為主要作者及參與開發4個光譜計算軟件包。

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