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Adsorption of air pollutants onto silver and gold atomic clusters: DFT and PNO-LCCSD-F12 calculations

We provide a comprehensive investigation of intermolecular interactions between atmospheric gaseous pollutants, including CH(4), CO, CO(2), NO, NO(2), SO(2), as well as H(2)O and Ag(n) (n = 1–22) or Au(n) (n = 1–20) atomic clusters. The optimized geometries of all the systems investigated in our stu...

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Detalles Bibliográficos
Autores principales:	Mohammadi, Mohsen Doust, Patsalidis, Nikolaos, Bhowmick, Somnath, Harmandaris, Vagelis A, Biskos, George
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2023
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10265589/ https://www.ncbi.nlm.nih.gov/pubmed/37323454 http://dx.doi.org/10.1039/d3ra01717f

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