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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2022
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| Materias: | |
| 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 |