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Modern Theoretical Approaches to Modeling the Excited-State Intramolecular Proton Transfer: An Overview

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dc.abstract.enThe excited-state intramolecular proton transfer (ESIPT) phenomenon is nowadays widely acknowledged to play a crucial role in many photobiological and photochemical processes. It is an extremely fast transformation, often taking place at sub-100 fs timescales. While its experimental characterization can be highly challenging, a rich manifold of theoretical approaches at different levels is nowadays available to support and guide experimental investigations. In this perspective, we summarize the state-of-the-art quantum-chemical methods, as well as molecular- and quantum-dynamics tools successfully applied in ESIPT process studies, focusing on a critical comparison of their specific properties.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorJankowska, Joanna
dc.contributor.authorSobolewski, Andrzej
dc.date.accessioned2024-01-25T12:52:37Z
dc.date.available2024-01-25T12:52:37Z
dc.date.copyright2021-08-25
dc.date.issued2021
dc.description.accesstimeAT_PUBLICATION
dc.description.financePublikacja bezkosztowa
dc.description.number17
dc.description.versionFINAL_PUBLISHED
dc.description.volume26
dc.identifier.doi10.3390/MOLECULES26175140
dc.identifier.issn1420-3049
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/112814
dc.identifier.weblinkhttps://www.mdpi.com/1420-3049/26/17/5140/pdf
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofMolecules
dc.relation.pages5140-1-16
dc.rightsCC-BY
dc.sciencecloudnosend
dc.subject.enexcited-state intramolecular proton transfer
dc.subject.enphotochemistry
dc.subject.enphotobiology
dc.subject.enquantum chemistry
dc.subject.enmolecular dynamics
dc.subject.enultrafast processes
dc.titleModern Theoretical Approaches to Modeling the Excited-State Intramolecular Proton Transfer: An Overview
dc.typeJournalArticle
dspace.entity.typePublication