Convolutional Neural Network of Atomic Surface Structures To Predict Binding Energies for High-Throughput Screening of Catalysts

High-throughput screening of catalysts can be performed using density functional theory calculations to predict catalytic properties, often correlated with adsorbate binding energies. However, more complete investigations would require an order of 2 more calculations compared to the current approach...

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Veröffentlicht in:	The journal of physical chemistry letters 2019-08, Vol.10 (15), p.4401-4408
Hauptverfasser:	Back, Seoin, Yoon, Junwoong, Tian, Nianhan, Zhong, Wen, Tran, Kevin, Ulissi, Zachary W
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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