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Water Breakup at Fe(2)O(3)–Hematite/Water Interfaces: Influence of External Electric Fields from Nonequilibrium Ab Initio Molecular Dynamics

[Image: see text] The dynamical properties of physically and chemically adsorbed water molecules at pristine hematite-(001) surfaces have been studied by means of nonequilibrium ab initio molecular dynamics (NE-AIMD) in the NVT ensemble at room temperature, in the presence of externally applied, uni...

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Detalles Bibliográficos
Autores principales:	Futera, Zdenek, English, Niall J.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8397349/ https://www.ncbi.nlm.nih.gov/pubmed/34270253 http://dx.doi.org/10.1021/acs.jpclett.1c01479

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