Global ETD Search
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Showing 1 to 2 of 2 for “"reactivity descriptor"”.
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Orbital Level Understanding of Adsorbate-Surface Interactions in Metal Nanocatalysis
… of metal nanoparticles using geometry-based reactivity descriptors of surface atoms and kinetic analysis of reaction pathways at various types of active sites. We show that orbitalwise coordination numbers 𝐶𝑁<sup>α</sup> (α = 𝑠 or 𝑑) can be used to predict chemical reactivity of a metal site …
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Advancing Catalysis Theory with Theory-infused Deep Learning
… is particularly flexible at predicting surface reactivity, electronic structures, and cohesive energies, thus guiding the design and synthesis of an array of metallic systems, from single-atom alloys to complex high-entropy alloys. TinNet's unique fusion of theory and data-driven algorithms …