4 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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Effective visualization of complex synthesis routes is critical for computeraided synthesis planning (CASP), yet current solutions are limited in scope, integration flexibility, and chemical intuition. We introduce RouteWise, a versatile, containerized web application designed to address these unmet needs. Its modular…
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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…