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Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks

[Image: see text] Various kinds of flexibility have been observed in metal–organic frameworks, which may originate from the topology of the material or the presence of flexible ligands. The construction of free energy profiles describing the full dynamical behavior along the phase transition path is...

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Detalles Bibliográficos
Autores principales:	Demuynck, Ruben, Wieme, Jelle, Rogge, Sven M. J., Dedecker, Karen D., Vanduyfhuys, Louis, Waroquier, Michel, Van Speybroeck, Veronique
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2018
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6236469/ https://www.ncbi.nlm.nih.gov/pubmed/30336016 http://dx.doi.org/10.1021/acs.jctc.8b00725

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