Automated descriptor selection, volcano curve generation, and active site determination using the DescMAP software

The material space for catalyst discovery is expansive. Volcano curves are traditionally employed to provide physical insights into optimal catalyst characteristics for new material selection. Their generation lies on a single descriptor picked using expert knowledge. Here we present DescMAP, a Pyth...

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Veröffentlicht in:	Computer physics communications 2023-05, Vol.290 (C)
Hauptverfasser:	Zong, Xue, Lym, Jonathan, Vlachos, Dionisios G.
Format:	Artikel
Sprache:	eng
Schlagworte:	Descriptors INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Material selection Microkinetic modeling Reactivity maps Volcano curve
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