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Use of the PIXEL method to investigate gas adsorption in metal–organic frameworks

PIXEL has been used to perform calculations of adsorbate-adsorbent interaction energies between a range of metal–organic frameworks (MOFs) and simple guest molecules. Interactions have been calculated for adsorption between MOF-5 and Ar, H(2), and N(2); Zn(2)(BDC)(2)(TED) (BDC = 1,4-benzenedicarboxy...

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Publicat a:CrystEngComm
Autors principals: Maloney, Andrew G. P., Wood, Peter A., Parsons, Simon
Format: Artigo
Idioma:Inglês
Publicat: Royal Society of Chemistry 2016
Matèries:
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC5361143/
https://ncbi.nlm.nih.gov/pubmed/28496380
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c6ce00555a
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