Spectral signatures of excess-proton waiting and transfer-path dynamics in aqueous hydrochloric acid solutions

The theoretical basis for linking spectral signatures of hydrated excess protons with microscopic proton-transfer mechanisms has so far relied on normal-mode analysis. We introduce trajectory-decomposition techniques to analyze the excess-proton dynamics in ab initio molecular-dynamics simulations o...

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Detalles Bibliográficos
Autores principales: Brünig, Florian N., Rammler, Manuel, Adams, Ellen M., Havenith, Martina, Netz, Roland R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9304333/
https://www.ncbi.nlm.nih.gov/pubmed/35864099
http://dx.doi.org/10.1038/s41467-022-31700-x

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9304333/
https://www.ncbi.nlm.nih.gov/pubmed/35864099
http://dx.doi.org/10.1038/s41467-022-31700-x

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