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Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids

[Image: see text] Density functional tight binding (DFTB), which is ∼100–1000 times faster than full density functional theory (DFT), has been used to simulate the structure and properties of protic ionic liquid (IL) ions, clusters of ions and the bulk liquid. Proton affinities for a wide range of I...

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Detalles Bibliográficos
Autores principales:	Addicoat, Matthew A., Stefanovic, Ryan, Webber, Grant B., Atkin, Rob, Page, Alister J.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2014
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4196743/ https://www.ncbi.nlm.nih.gov/pubmed/25328497 http://dx.doi.org/10.1021/ct500394t

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