Method for Analyzing Structural Changes of Flexible Metal−Organic Frameworks Induced by Adsorbates

Metal−organic frameworks (MOFs) have crystal structures that exhibit unusual flexibility. An extreme example is that of the “breathing MOF” MIL-53 that expands or shrinks to admit guest molecules like CO2 and water. We present a powerful simulation tool to quickly calculate unit cell shape and size...

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Veröffentlicht in:	Journal of physical chemistry. C 2009-11, Vol.113 (44), p.19317-19327
Hauptverfasser:	Dubbeldam, D, Krishna, R, Snurr, R. Q
Format:	Artikel
Sprache:	eng
Schlagworte:	C: Electron Transport, Optical and Electronic Devices, Hard Matter
Online-Zugang:	Volltext
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