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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2020
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| 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 |
| _version_ | 1783673288697839616 |
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| author | Chiariello, Maria Gabriella Donati, Greta Rega, Nadia |
| author_facet | Chiariello, Maria Gabriella Donati, Greta Rega, Nadia |
| author_sort | Chiariello, Maria Gabriella |
| collection | PubMed |
| description | [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 state. The photoexcited pyranine in aqueous solution is presented as a case study. The transient and sequential activation of the simulated vibrational signals is in good agreement with vibrational dynamics obtained from femtosecond stimulated Raman spectroscopy data. |
| format | Online Article Text |
| id | pubmed-8011922 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2020 |
| publisher | American
Chemical Society |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-80119222021-04-02 Time-Resolved Vibrational Analysis of Excited State Ab Initio Molecular Dynamics to Understand Photorelaxation: The Case of the Pyranine Photoacid in Aqueous Solution Chiariello, Maria Gabriella Donati, Greta Rega, Nadia J Chem Theory Comput [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 state. The photoexcited pyranine in aqueous solution is presented as a case study. The transient and sequential activation of the simulated vibrational signals is in good agreement with vibrational dynamics obtained from femtosecond stimulated Raman spectroscopy data. American Chemical Society 2020-09-21 2020-10-13 /pmc/articles/PMC8011922/ /pubmed/32955870 http://dx.doi.org/10.1021/acs.jctc.0c00810 Text en Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
| spellingShingle | Chiariello, Maria Gabriella Donati, Greta Rega, Nadia Time-Resolved Vibrational Analysis of Excited State Ab Initio Molecular Dynamics to Understand Photorelaxation: The Case of the Pyranine Photoacid in Aqueous Solution |
| title | Time-Resolved Vibrational Analysis of Excited State
Ab Initio Molecular Dynamics to Understand Photorelaxation: The Case
of the Pyranine Photoacid in Aqueous Solution |
| title_full | Time-Resolved Vibrational Analysis of Excited State
Ab Initio Molecular Dynamics to Understand Photorelaxation: The Case
of the Pyranine Photoacid in Aqueous Solution |
| title_fullStr | Time-Resolved Vibrational Analysis of Excited State
Ab Initio Molecular Dynamics to Understand Photorelaxation: The Case
of the Pyranine Photoacid in Aqueous Solution |
| title_full_unstemmed | Time-Resolved Vibrational Analysis of Excited State
Ab Initio Molecular Dynamics to Understand Photorelaxation: The Case
of the Pyranine Photoacid in Aqueous Solution |
| title_short | Time-Resolved Vibrational Analysis of Excited State
Ab Initio Molecular Dynamics to Understand Photorelaxation: The Case
of the Pyranine Photoacid in Aqueous Solution |
| title_sort | time-resolved vibrational analysis of excited state
ab initio molecular dynamics to understand photorelaxation: the case
of the pyranine photoacid in aqueous solution |
| url | 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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