Time-resolved photoelectron spectroscopy via trajectory surface hopping

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Chakraborty, Pratip and Matsika, Spiridoula (2024) Time-resolved photoelectron spectroscopy via trajectory surface hopping. WIREs: Computational Molecular Science, 14 (3). ISSN 1759-0884

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Abstract

Time-resolved photoelectron spectroscopy is a powerful pump-probe technique which can probe nonadiabatic dynamics in molecules. Interpretation of the experimental signals however requires input from theoretical simulations. Advances in electronic structure theory, nonadiabatic dynamics, and theory to calculate the ionization yields, have enabled accurate simulation of time-resolved photoelectron spectra leading to successful applications of the technique. We review the basic theory and steps involved in calculating time-resolved photoelectron spectra, and highlight successful applications.

Item Type:	Article
Uncontrolled Keywords:	excited states,ionization,nonadiabatic dynamics,pump-probe spectroscopy,computational mathematics,materials chemistry,biochemistry,computer science applications,physical and theoretical chemistry ,/dk/atira/pure/subjectarea/asjc/2600/2605
Faculty \ School:	Faculty of Science > School of Chemistry, Pharmacy and Pharmacology
Related URLs:	http://www.scopus.com/inward/record.url?... https://wires.onlinelibrary.wiley.com/do...
Depositing User:	LivePure Connector
Date Deposited:	06 Aug 2025 09:30
Last Modified:	26 Aug 2025 00:27
URI:	https://ueaeprints.uea.ac.uk/id/eprint/100060
DOI:	10.1002/wcms.1715

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