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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Detalhes bibliográficos
Publicado no:J Phys Chem A
Main Authors: 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: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2017
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5529028/
https://ncbi.nlm.nih.gov/pubmed/28436661
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpca.7b00076
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