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Interaction of Aromatic Molecules with Forsterite: Accuracy of the Periodic DFT-D4 Method

[Image: see text] Density functional theory (DFT) has provided deep atomic-level insights into the adsorption behavior of aromatic molecules on solid surfaces. However, modeling the surface phenomena of large molecules on mineral surfaces with accurate plane wave methods (PW) can be orders of magnit...

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Detalles Bibliográficos
Autores principales:	Campisi, Dario, Lamberts, Thanja, Dzade, Nelson Y., Martinazzo, Rocco, ten Kate, Inge Loes, Tielens, Alexander G. G. M.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8154625/ https://www.ncbi.nlm.nih.gov/pubmed/33784098 http://dx.doi.org/10.1021/acs.jpca.1c02326

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