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dc.contributor.author
Keefer, Daniel  
dc.contributor.author
Freixas Lemus, Victor Manuel  
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Song, Huajing  
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Tretiak, Sergei  
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Fernández Alberti, Sebastián  
dc.contributor.author
Mukamel, Shaul  
dc.date.available
2022-08-11T12:41:30Z  
dc.date.issued
2021-04  
dc.identifier.citation
Keefer, Daniel; Freixas Lemus, Victor Manuel; Song, Huajing; Tretiak, Sergei; Fernández Alberti, Sebastián; et al.; Monitoring molecular vibronic coherences in a bichromophoric molecule by ultrafast X-ray spectroscopy; Royal Society of Chemistry; Chemical Science; 12; 14; 4-2021; 5286-5294  
dc.identifier.issn
2041-6520  
dc.identifier.uri
http://hdl.handle.net/11336/165137  
dc.description.abstract
The role of quantum-mechanical coherences in the elementary photophysics of functional optoelectronic molecular materials is currently under active study. Designing and controlling stable coherences arising from concerted vibronic dynamics in organic chromophores is the key for numerous applications. Here, we present fundamental insight into the energy transfer properties of a rigid synthetic heterodimer that has been experimentally engineered to study coherences. Quantum non-adiabatic excited state simulations are used to compute X-ray Raman signals, which are able to sensitively monitor the coherence evolution. Our results verify their vibronic nature, that survives multiple conical intersection passages for several hundred femtoseconds at room temperature. Despite the contributions of highly heterogeneous evolution pathways, the coherences are unambiguously visualized by the experimentally accessible X-ray signals. They offer direct information on the dynamics of electronic and structural degrees of freedom, paving the way for detailed coherence measurements in functional organic materials.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Royal Society of Chemistry  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc/2.5/ar/  
dc.subject
Dinámica molecular  
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Señales espectroscópicas  
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TRUECARS  
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NEXMD  
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Física Atómica, Molecular y Química  
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Ciencias Físicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
Monitoring molecular vibronic coherences in a bichromophoric molecule by ultrafast X-ray spectroscopy  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2022-08-09T17:30:12Z  
dc.identifier.eissn
2041-6539  
dc.journal.volume
12  
dc.journal.number
14  
dc.journal.pagination
5286-5294  
dc.journal.pais
Reino Unido  
dc.journal.ciudad
Londres  
dc.description.fil
Fil: Keefer, Daniel. University of California at Irvine; Estados Unidos  
dc.description.fil
Fil: Freixas Lemus, Victor Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina  
dc.description.fil
Fil: Song, Huajing. Los Alamos National Laboratory; Estados Unidos  
dc.description.fil
Fil: Tretiak, Sergei. Los Alamos National Laboratory; Estados Unidos  
dc.description.fil
Fil: Fernández Alberti, Sebastián. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina  
dc.description.fil
Fil: Mukamel, Shaul. University of California at Irvine; Estados Unidos  
dc.journal.title
Chemical Science  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2021/SC/D0SC06328B  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/D0SC06328B