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Modern Theoretical Approaches to Modeling the Excited-State Intramolecular Proton Transfer: An Overview
dc.abstract.en | The 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.affiliation | Uniwersytet Warszawski |
dc.contributor.author | Jankowska, Joanna |
dc.contributor.author | Sobolewski, Andrzej |
dc.date.accessioned | 2024-01-25T12:52:37Z |
dc.date.available | 2024-01-25T12:52:37Z |
dc.date.copyright | 2021-08-25 |
dc.date.issued | 2021 |
dc.description.accesstime | AT_PUBLICATION |
dc.description.finance | Publikacja bezkosztowa |
dc.description.number | 17 |
dc.description.version | FINAL_PUBLISHED |
dc.description.volume | 26 |
dc.identifier.doi | 10.3390/MOLECULES26175140 |
dc.identifier.issn | 1420-3049 |
dc.identifier.uri | https://repozytorium.uw.edu.pl//handle/item/112814 |
dc.identifier.weblink | https://www.mdpi.com/1420-3049/26/17/5140/pdf |
dc.language | eng |
dc.pbn.affiliation | chemical sciences |
dc.relation.ispartof | Molecules |
dc.relation.pages | 5140-1-16 |
dc.rights | CC-BY |
dc.sciencecloud | nosend |
dc.subject.en | excited-state intramolecular proton transfer |
dc.subject.en | photochemistry |
dc.subject.en | photobiology |
dc.subject.en | quantum chemistry |
dc.subject.en | molecular dynamics |
dc.subject.en | ultrafast processes |
dc.title | Modern Theoretical Approaches to Modeling the Excited-State Intramolecular Proton Transfer: An Overview |
dc.type | JournalArticle |
dspace.entity.type | Publication |