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• W2022798785 startingPage "133" @default.
• W2022798785 abstract "Here, using ab initio molecular dynamics (AIMD) simulations, we elucidate the role of the umbrella inversion mode of the hydronium in proton transfer (PT) in liquid water. The hydrophobic face of the hydronium oxygen experiences asymmetries in the solvent potential along the inversion coordinate and this has a rather drastic effect on the barrier for proton transfer. This behavior is coupled to the fluctuations of voids or cavities in the vicinity of the hydronium in the water network. The peculiar inversion mode can either trap or release the proton from different parts of the water network." @default.
• W2022798785 created "2016-06-24" @default.
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• W2022798785 date "2014-04-01" @default.
• W2022798785 modified "2023-10-10" @default.
• W2022798785 title "The role of the umbrella inversion mode in proton diffusion" @default.
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• W2022798785 doi "https://doi.org/10.1016/j.cplett.2014.03.034" @default.
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