Long-Range and Coupled Rotor Dynamics in NO 2 -MIL-53(Al) by Classical Molecular Dynamics

By tuning the steric environment and free pore space in metal-organic frameworks, a large variety of rotor dynamics of the organic linkers can appear. Nitrofunctionalized MIL-53 is a terephthalate-linker-based MOF that shows coupled rotor dynamics between the neighboring linkers along the pore direc...

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Veröffentlicht in:	Journal of physical chemistry. C 2024-11, Vol.128 (47), p.20264-20274
Hauptverfasser:	Mula, Srinidhi, Bierkens, Joris, Vanduyfhuys, Louis, van der Veen, Monique A
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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