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dc.contributor.author
Negrín Yuvero, Lázaro Hassiel
dc.contributor.author
Freixas Lemus, Victor Manuel
dc.contributor.author
Ondarse Alvarez, Dianelys
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Alfonso Hernandez, Laura
dc.contributor.author
Rojas Lorenzo, German
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Bastida, Adolfo
dc.contributor.author
Tretiak, Sergei
dc.contributor.author
Fernández Alberti, Sebastián
dc.date.available
2023-12-19T14:24:36Z
dc.date.issued
2023-05
dc.identifier.citation
Negrín Yuvero, Lázaro Hassiel; Freixas Lemus, Victor Manuel; Ondarse Alvarez, Dianelys; Alfonso Hernandez, Laura; Rojas Lorenzo, German; et al.; Vibrational Funnels for Energy Transfer in Organic Chromophores; American Chemical Society; Journal of Physical Chemistry Letters; 14; 20; 5-2023; 4673-4681
dc.identifier.issn
1948-7185
dc.identifier.uri
http://hdl.handle.net/11336/220778
dc.description.abstract
Photoinduced intramolecular energy transfers in multichromophoric molecules involve nonadiabatic vibronic channels that act as energy transfer funnels. They commonly take place through specific directions of motion dictated by the nonadiabatic coupling vectors. Vibrational funnels may support persistent coherences between electronic states and sometimes delineate the presence of minor alternative energy transfer pathways. The ultimate confirmation of their role on the interchromophoric energy transfer can be achieved by performing nonadiabatic excited-state molecular dynamics simulations by selectively freezing the nuclear motions in question. Our results point out this strategy as a useful tool to identify and evaluate the impact of these vibrational funnels on the energy transfer processes and guide the in silico design of materials with tunable properties and enhanced functionalities. Our work encourages applications of this methodology to different chemical and biochemical processes such as reactive scattering and protein conformational changes, to name a few.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
NAMD
dc.subject
CHROMOPHORES
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DYNAMICS
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VIBRATIONAL
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Físico-Química, Ciencia de los Polímeros, Electroquímica
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Vibrational Funnels for Energy Transfer in Organic Chromophores
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-12-19T12:27:17Z
dc.journal.volume
14
dc.journal.number
20
dc.journal.pagination
4673-4681
dc.journal.pais
Estados Unidos
dc.description.fil
Fil: Negrín Yuvero, Lázaro Hassiel. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Freixas Lemus, Victor Manuel. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Ondarse Alvarez, Dianelys. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Alfonso Hernandez, Laura. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Rojas Lorenzo, German. Instituto Superior de Tecnologías y Ciencias Aplicadas.; Cuba
dc.description.fil
Fil: Bastida, Adolfo. Universidad de Murcia; España
dc.description.fil
Fil: Tretiak, Sergei. No especifíca;
dc.description.fil
Fil: Fernández Alberti, Sebastián. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.journal.title
Journal of Physical Chemistry Letters
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpclett.3c00748
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpclett.3c00748
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