Efficient Generation of Large Collections of Metal–Organic Framework Structures Containing Well-Defined Point Defects

High-throughput molecular simulations of metal–organic frameworks (MOFs) are a useful complement to experiments to identify candidates for chemical separation and storage. All previous efforts of this kind have used simulations in which MOFs are approximated as defect-free. We introduce a tool to re...

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Veröffentlicht in:	The journal of physical chemistry letters 2023-07, Vol.14 (29), p.6658-6665
Hauptverfasser:	Yu, Zhenzi, Jamdade, Shubham, Yu, Xiaohan, Cai, Xuqing, Sholl, David S.
Format:	Artikel
Sprache:	eng
Schlagworte:	adsorption chemical structure defects INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Letter materials metal organic frameworks Physical Insights into Materials and Molecular Properties
Online-Zugang:	Volltext
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