ArticleScientific reports2025
PTML models of self assembled ligand free nanoparticle catalysts for cross coupling reactions.
Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Cross-coupling reactions have transformed the synthesis of complex and valuable compounds used in pharmaceuticals, materials science, and chemical synthesis. Transition metal nanoparticle (NP) catalysts represent a promising strategy within this field, but their behavior and efficiency continue under investigation. The use of computational models enables rapid design, optimization, and understanding of the behavior of these molecules, thereby reducing the costs and time. In this study, the perturbation theory and machine learning (PTML) approach was used to construct a predictive model for estimating yield after multiple reuses (up to 10) of self-assembled Au- or glass-supported transition metal NP catalysts under ligand-free conditions and diverse cross-coupling reactions. The studied reactions include Suzuki-Miyaura, Kumada, Negishi, Buchwald-Hartwig, C(sp
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