Machine-Learning-Accelerated DFT Conformal Sampling of Catalytic Processes.
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DOI: 10.1021/acs.jctc.4c00643
Abstract: Computational modeling of catalytic processes at gas/solid interfaces plays an increasingly important role in chemistry, enabling accelerated materials and process optimization and rational design. However, efficiency, accuracy, thoroughness, and throughput must be enhanced to maximize… read more here.
Keywords: conformal sampling; catalytic processes; sampling catalytic; machine learning ... See more keywords