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Effects of Force Field Selection on the Computational Ranking of MOFs for CO(2) Separations

[Image: see text] Metal–organic frameworks (MOFs) have been considered as highly promising materials for adsorption-based CO(2) separations. The number of synthesized MOFs has been increasing very rapidly. High-throughput molecular simulations are very useful to screen large numbers of MOFs in order...

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Detalles Bibliográficos
Autores principales:	Dokur, Derya, Keskin, Seda
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2018
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5828708/ https://www.ncbi.nlm.nih.gov/pubmed/29503503 http://dx.doi.org/10.1021/acs.iecr.7b04792

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