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Article
Open AccessAutomated exploitation of the big configuration space of large adsorbates on transition metals reveals chemistry feasibility
Mechanistic understanding of large molecule conversion and the discovery of suitable heterogeneous catalysts have been lagging due to the combinatorial inventory of intermediates and the inability of humans to...
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Article
Open AccessPerovskite synthesizability using graph neural networks
Perovskite is an important material type in geophysics and for technologically important applications. However, the number of synthetic perovskites remains relatively small. To accelerate the high-throughput d...
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Article
Open AccessUnderstanding potential-dependent competition between electrocatalytic dinitrogen and proton reduction reactions
A key challenge to realizing practical electrochemical N2 reduction reaction (NRR) is the decrease in the NRR activity before reaching the mass-transfer limit as overpotential increases. While the hydrogen evolut...
