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Surface Modification Strategy for Enhanced NO(2) Capture in Metal–Organic Frameworks

The interaction strength of nitrogen dioxide (NO(2)) with a set of 43 functionalized benzene molecules was investigated by performing density functional theory (DFT) calculations. The functional groups under study were strategically selected as potential modifications of the organic linker of existi...

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Detalles Bibliográficos
Autores principales:	Raptis, Dionysios, Livas, Charalampos, Stavroglou, George, Giappa, Rafaela Maria, Tylianakis, Emmanuel, Stergiannakos, Taxiarchis, Froudakis, George E.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9182044/ https://www.ncbi.nlm.nih.gov/pubmed/35684386 http://dx.doi.org/10.3390/molecules27113448

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