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Updated: Aug 20, 2026

An Introduction to Processing, Fitting, and Interpreting Transient Absorption Data
Published on: February 16, 2024
Successful application of TD-DFT in transient absorption spectra assignment
Liang Shen1, Hong-Yu Zhang, Hong-Fang Ji
1Laboratory for Computational Biology and Shandong Provincial Research Center for Bioinformatic Engineering and Technique, Shandong University of Technology, Zibo 255049, PR China.
Abstract:
[Reaction: see text] Despite the wide application of time-resolved spectra technology in investigating various chemical and biological processes, it is still a great challenge to give an unambiguous spectra assignment for observed transient species, e.g., the curcumin-derived radicals. Here we report that time-dependent density functional theory with the B3LYP functional and an appropriate basis set can give reliable absorption spectra for carbon- and oxygen-centered radicals derived from curcumin, which indicates the potential of theoretical methods in helping assign transient spectra.
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