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Bulk and Interfacial Aqueous Fluoride: An Investigation via First Principles Molecular Dynamics

Using first principles molecular dynamics simulation, we have studied a fluoride anion embedded in a periodically replicated water slab composed of 215 water molecules to mimic both bulk and interfacial solvation. In contrast to some recent experiments, our findings suggest that there are only small...

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Bibliografiske detaljer
Main Authors: Ho, Ming-Hsun, Klein, Michael L., Kuo, I-F. William
Format: Artigo
Sprog:Inglês
Udgivet: 2009
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC2765570/
https://ncbi.nlm.nih.gov/pubmed/19173578
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp808735x
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