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Water-Mediated Excited State Proton Transfer of Pyranine–Acetate in Aqueous Solution: Vibrational Fingerprints from Ab Initio Molecular Dynamics
[Image: see text] In this work, we simulate the excited state proton transfer (ESPT) reaction involving the pyranine photoacid and an acetate molecule as proton acceptor, connected by a bridge water molecule. We employ ab initio molecular dynamics combined with an hybrid quantum/molecular mechanics...
Gardado en:
| Publicado en: | J Phys Chem A |
|---|---|
| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
American Chemical
Society
2021
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| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8279639/ https://ncbi.nlm.nih.gov/pubmed/33900071 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpca.1c00692 |
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