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Recent method developments and applications in computational photochemistry, chemiluminescence and bioluminescence
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
2015 (English)In: Photochemistry: Volume 42 / [ed] Elisa Fasani, Angelo Albini, Royal Society of Chemistry, 2015, 11-42 p.Chapter in book (Other academic)
Abstract [en]

This review summarises and discusses the advances of computational photochemistry in 2012 and 2013 in both methodology and applications fields. The methodological developments of models and tools used to study and simulate non-adiabatic processes are highlighted. These developments can be summarised as assessment studies, new methods to locate conical intersections, tools for representation, interpretation and visualisation, new computational approaches and studies introducing simpler models to rationalise the quantum dynamics near and in the conical intersection. The applied works on the topics of photodissociation, photostability, photoisomerisations, proton/charge transfer, chemiluminescence and bioluminescence are summarised, and some illustrative examples of studies are analysed in more detail, particularly with reference to photostability and chemi/bioluminescence. In addition, theoretical studies analysing solvent effects are also considered. We finish this review with conclusions and an outlook on the future.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2015. 11-42 p.
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Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-254251DOI: 10.1039/9781782624547-00011ISBN: 9781849739566 (print)ISBN: 9781782624547 (print)ISBN: 9781782623038 (print)OAI: oai:DiVA.org:uu-254251DiVA: diva2:817714
Available from: 2015-06-05 Created: 2015-06-05 Last updated: 2016-11-29Bibliographically approved

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Fernández Galván, IgnacioLindh, Roland

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