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Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations

[Image: see text] The flexibility of three MIL-47(V)-type materials (MIL-47, COMOC-2, and COMOC-3) has been explored by constructing the pressure versus volume and free energy versus volume profiles at various temperatures ranging from 100 to 400 K. This is done with first-principles-based force fie...

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Detalles Bibliográficos
Autores principales:	Wieme, J., Vanduyfhuys, L., Rogge, S. M. J., Waroquier, M., Van Speybroeck, V.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2016
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6516045/ https://www.ncbi.nlm.nih.gov/pubmed/31119005 http://dx.doi.org/10.1021/acs.jpcc.6b04422

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