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What is Chemical Science: Edge Article about?

This article presents a novel structural similarity-based data-mining algorithm designed to model multi-reactant heterogeneous catalysts, addressing the challenges posed by high computational costs in Density Functional Theory (DFT) simulations. The algorithm quantifies structural differences between atomic configurations, significantly reducing the number of required DFT simulations to identify stable atomic models relevant to multi-reactant chemistries. The method is demonstrated through its application t

Author

yakuubcalculus

Language

EN