Industrial research of new catalysts has benefited from both insight and predictions from first-principles calculations. We now find ourselves on the brink of a digital transformation where multiscale approaches and machine-learning methods promise to revolutionize the field.
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Jones, G. Industrial computational catalysis and its relation to the digital revolution. Nat Catal 1, 311–313 (2018). https://doi.org/10.1038/s41929-018-0074-9
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DOI: https://doi.org/10.1038/s41929-018-0074-9
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