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Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields

[Image: see text] The search for nanoporous materials that are highly performing for gas storage and separation is one of the contemporary challenges in material design. The computational tools to aid these experimental efforts are widely available, and adsorption isotherms are routinely computed fo...

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Detalhes bibliográficos
Publicado no:J Phys Chem C Nanomater Interfaces
Main Authors: Vandenbrande, Steven, Verstraelen, Toon, Gutiérrez-Sevillano, Juan José, Waroquier, Michel, Van Speybroeck, Veronique
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2017
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5694967/
https://ncbi.nlm.nih.gov/pubmed/29170687
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcc.7b08971
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