Beyond the Status Quo: Density Functional Tight Binding and Neural Network Potentials as a Versatile Simulation Strategy to Characterize Host–Guest Interactions in Metal- and Covalent Organic Frameworks

[Image: see text] In recent years, research focused on synthesis, characterization, and application of metal–organic frameworks (MOFs) has attracted increased interest, from both an experimental as well as a theoretical perspective. Self-consistent charge density functional tight binding (SCC DFTB)...

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Detalles Bibliográficos
Autores principales: Hofer, Thomas S., Listyarini, Risnita Vicky, Hajdarevic, Emir, Maier, Lukas, Purtscher, Felix R. S., Gamper, Jakob, Hanser, Friedrich
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10331828/
https://www.ncbi.nlm.nih.gov/pubmed/37352552
http://dx.doi.org/10.1021/acs.jpclett.3c00941

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