Quantum chemistry of the excited state: recent trends in methods developments and applications

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Title: Quantum chemistry of the excited state: recent trends in methods developments and applications
Authors: Navarrete-Miguel, M
Segarra Marti, J
Francés-Monerris, A
Giussani, A
Farahani, P
Ding, B-W
Monari, A
Liu, Y-J
Roca-Sanjuán, D
Item Type: Chapter
Abstract: Advances (2016–2017) in Quantum Chemistry of the Excited State (QCEX) are presented in this book chapter focusing firstly on developments of methodology and excited-state reaction-path computational strategies and secondly on the applications of QCEX to study light–matter interaction in distinct fields of biology, (nano)-technology, medicine and the environment. We highlight in this contribution developments of static and dynamic electron-correlation methods and methodological approaches to determine dynamical properties, recent examples of the roles of conical intersections, novel DNA spectroscopy and photochemistry findings, photo-sensitisation mechanisms in biological structures and the current knowledge on chemi-excitation mechanisms that give rise to light emission (in the chemiluminescence and bioluminescence phenomena).
Editors: Albini, A
Protti, S
Issue Date: 3-Sep-2019
URI: http://hdl.handle.net/10044/1/71507
DOI: https://doi.org/10.1039/9781788013598-00028
ISBN: 1788013360
9781788013369
Publisher: Royal Society of Chemistry
Start Page: 28
End Page: 77
Journal / Book Title: Photochemistry: Volume 46
Volume: 46
Copyright Statement: © The Royal Society of Chemistry 2019.
Sponsor/Funder: European Commission
Funder's Grant Number: Marie Sklodowska Curie Actions (MSCA-IF)
Keywords: Science
Organic Chemistry
Publication Status: Published
Embargo Date: 2021-09-08
Online Publication Date: 2019-09-03
Appears in Collections:Chemistry
Faculty of Natural Sciences



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