Effect of Metal–Organic Framework (MOF) Database Selection on the Assessment of Gas Storage and Separation Potentials of MOFs

Development of computation‐ready metal–organic framework databases (MOF DBs) has accelerated high‐throughput computational screening (HTCS) of materials to identify the best candidates for gas storage and separation. These DBs were constructed using structural curations to make MOFs directly usable...

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Veröffentlicht in:	Angewandte Chemie International Edition 2021-03, Vol.60 (14), p.7828-7837
Hauptverfasser:	Daglar, Hilal, Gulbalkan, Hasan Can, Avci, Gokay, Aksu, Gokhan Onder, Altundal, Omer Faruk, Altintas, Cigdem, Erucar, Ilknur, Keskin, Seda
Format:	Artikel
Sprache:	eng
Schlagworte:	adsorption Carbon dioxide Computer applications Gas separation high-throughput screening Low pressure Materials selection Metal-organic frameworks metal–organic frameworks (MOFs) Methane molecular modelling Simulation
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