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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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| Main Authors: | , , |
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| פורמט: | Artigo |
| שפה: | Inglês |
| יצא לאור: |
2009
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| נושאים: | |
| גישה מקוונת: | 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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