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… Click to show full abstract
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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