Performance of van der Waals Corrected Functionals for Guest Adsorption in the M(2)(dobdc) Metal–Organic Frameworks

[Image: see text] Small-molecule binding in metal–organic frameworks (MOFs) can be accurately studied both experimentally and computationally, provided the proper tools are employed. Herein, we compare and contrast properties associated with guest binding by means of density functional theory (DFT)...

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Detalles Bibliográficos
Autores principales: Vlaisavljevich, Bess, Huck, Johanna, Hulvey, Zeric, Lee, Kyuho, Mason, Jarad A., Neaton, Jeffrey B., Long, Jeffrey R., Brown, Craig M., Alfè, Dario, Michaelides, Angelos, Smit, Berend
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2017
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5529028/
https://www.ncbi.nlm.nih.gov/pubmed/28436661
http://dx.doi.org/10.1021/acs.jpca.7b00076

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