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Can We Predict Interface Dipoles Based on Molecular Properties?

[Image: see text] We apply high-throughput density functional theory calculations and symbolic regression to hybrid inorganic/organic interfaces with the intent to extract physically meaningful correlations between the adsorption-induced work function modifications and the properties of the constitu...

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Detalles Bibliográficos
Autores principales:	Cartus, Johannes J., Jeindl, Andreas, Hofmann, Oliver T.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8638305/ https://www.ncbi.nlm.nih.gov/pubmed/34870047 http://dx.doi.org/10.1021/acsomega.1c05092

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