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Time-Resolved Vibrational Analysis of Excited State Ab Initio Molecular Dynamics to Understand Photorelaxation: The Case of the Pyranine Photoacid in Aqueous Solution

[Image: see text] We present a novel time-resolved vibrational analysis for studying photoinduced nuclear relaxation. Generalized modes velocities are defined from ab initio molecular dynamics and wavelet transformed, providing the time localization of vibrational signals in the electronic excited s...

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Detalles Bibliográficos
Autores principales:	Chiariello, Maria Gabriella, Donati, Greta, Rega, Nadia
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2020
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8011922/ https://www.ncbi.nlm.nih.gov/pubmed/32955870 http://dx.doi.org/10.1021/acs.jctc.0c00810

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