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Efficient Construction of Free Energy Profiles of Breathing Metal–Organic Frameworks Using Advanced Molecular Dynamics Simulations

[Image: see text] In order to reliably predict and understand the breathing behavior of highly flexible metal–organic frameworks from thermodynamic considerations, an accurate estimation of the free energy difference between their different metastable states is a prerequisite. Herein, a variety of f...

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Detalles Bibliográficos
Autores principales:	Demuynck, Ruben, Rogge, Sven M. J., Vanduyfhuys, Louis, Wieme, Jelle, Waroquier, Michel, Van Speybroeck, Veronique
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2017
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5729547/ https://www.ncbi.nlm.nih.gov/pubmed/29131647 http://dx.doi.org/10.1021/acs.jctc.7b01014

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