ArticleNature communications2022
Spectral signatures of excess-proton waiting and transfer-path dynamics in aqueous hydrochloric acid solutions.
Article in Nature communications, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- Deciphering the infrared spectrum of the hydrated proton using full-dimensional quantum dynamics.Nature chemistry · 2026Article
- Single-engineered-residue solvation perturbations regulate global protein architecture and function.Nature communications · 2026Article
- Unveiling the intermediate hydrated proton in water through vibrational analysis on the 1750 cmNature communications · 2025Article
- Protons Accumulate at the Graphene-Water Interface.ACS nano · 2025Article
- Infrared Spectroscopic Signatures of the Fluorous Effect Arise from a Change of Conformational Dynamics.Journal of the American Chemical Society · 2025Article
- Bicarbonate-mediated proton transfer requires cations.Nature communications · 2024Article
- Enhanced interfacial water dissociation on a hydrated iron porphyrin single-atom catalyst in graphene.Communications chemistry · 2023Article
- Coexistence of Cationic and Anionic Phosphate Moieties in Solids: Unusual but Not Impossible.The journal of physical chemistry letters · 2023Article
- The birth and evolution of solvated electrons in the water.Proceedings of the National Academy of Sciences of the United States of America · 2023Article
- Highly Altered State of Proton Transport in Acid Pools in Charged Reverse Micelles.Journal of the American Chemical Society · 2023Article
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Authors and funding
5 authors.
Funding
Abstract
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 of aqueous hydrochloric-acid solutions beyond the normal-mode scenario. We show that the actual proton transfer between two water molecules involves for relatively large water-water separations crossing of a free-energy barrier and thus is not a normal mode, rather it is characterized by two non-vibrational time scales: Firstly, the broadly distributed waiting time for transfer to occur with a mean value of 200-300 fs, which leads to a broad and weak shoulder in the absorption spectrum around 100 cm
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Registered trials
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