Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 2 of 2 for “"tight binding theory"”.
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Computational and Data-Driven Design of Perturbed Metal Sites for Catalytic Transformations
… a physics model of d-band center, and a tight-binding theory of d-band moments to systematically elucidate the distinct electronic structures of novel catalysts. Within this framework, the hybridization of semi-empirical theories with graph neural network and attribution analysis enables …
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Advancing Catalysis Theory with Theory-infused Deep Learning
… and poor explainability. We developed a theory-infused neural network (TinNet) approach that integrates deep learning algorithms with catalysis theory. Incorporation of scientific knowledge of physical interactions into learning from data opens up new avenues for interpretable discovery …