6 papers · ranked by Valyu relevance
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Accurate prediction of redox potentials of iron (Fe) complexes, in tandem with uncertainty quantification, is essential to advance technologies related to electro-deposition and energy storage by enabling reliable modeling, guiding experimental design, and improving the efficiency of material discovery. Since…
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Catalytic reactions involving multiple cycles are common in many key organic transformations. We report a detailed mechanistic analysis of one such network of “nested” cycles, the Ni-catalyzed cross-coupling of alkyl sulfonyl hydrazides with (hetero)aryl halides, employing a battery of techniques including temperature…
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Curried functions provide a systematic way of transforming multi-argument functions into nested singleargument functions. This transformation allows partial application and supports many central principles of functional programming. Their extension, called curried 𝑘-ary functions, naturally generalizes the familiar…
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Hyperstructures and their hierarchical extensions [1]—SuperHyperStructures—provide a versatile formalism for modeling multi-layered and complex phenomena [2, 3]. A MicroStructure is a measurable mapping that assigns to each material point a single local state, representing attributes such as phase, crystal orientation…
Michael Statt, Brian Rohr, Dan Guevarra, Ja'Nya Breeden + 2 more
Materials knowledge is inherently hierarchical. While high-level descriptors such as composition and structure are valuable for contextualizing materials data, the data must ultimately be considered in the context of its low-level acquisition details. Graph databases offer an opportunity to represent hierarchical…
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The nanosafety domain has seen significant advancements in data generation and sharing, yet challenges remain in ensuring data interoperability and reuse. This article focuses on developing a semantic interoperability framework for nanosafety data to maximize the FAIRness (Findability, Accessibility, Interoperability…