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Creators/Authors contains: "Hardy, Melissa A"

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  1. ; ; ; ; ; ; (, Digital Discovery)
    DFT-level descriptor libraries were constructed to train 2D and 3D graph neural networks for on the-fly the prediction of carboxylic acid and alkyl amine descriptors suitable for statistical modeling of medicinally relevant molecules. 
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    Free, publicly-accessible full text available January 15, 2026
  2. ; ; ; ; ; ; (, Chemical Science)
    The synthesis of aryl amines from 3-alkynyl-2-pyrones and various amines is described. 
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    Full Text Available 
  3. ; ; ; (, Tetrahedron)
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  4. ; ; ; ; ; (, Nature Reviews Methods Primers)
    null (Ed.)
    Full Text Available 
  5. ; ; ; ; ; ; ; (, Angewandte Chemie International Edition)
    Abstract Herein, we describe our synthetic efforts toward the pupukeanane natural products, in which we have completed the first enantiospecific route to 2‐isocyanoallopupukeanane in 10 steps (formal synthesis), enabled by a key Pd‐mediated cyclization cascade. This subsequently facilitated an unprecedented bio‐inspired “contra‐biosynthetic” rearrangement, providing divergent access to 9‐isocyanopupukeanane in 15 steps (formal synthesis). Computational studies provide insight into the nature of this rearrangement. 
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  6. ; ; ; ; ; ; ; (, Advanced Synthesis & Catalysis)
    Abstract A Pd‐catalyzed heterocyclization/carbonylation/arylation cascade reaction between β,γ‐unsaturated N−Ts hydrazones and commercially available arylboronic acids as coupling partners is described, producing 2‐pyrazoline‐ketone derivatives in 11–78% yield. A detailed statistical analysis of reactivity patterns of boronic acids provided key information about the limitations of the method, highlighting the challenges of degradation pathways. Our methodology offers a tool for synthesizing diverse 2‐pyrazoline‐ketone derivatives, expanding the toolbox of accessible N−N‐heterocycles. 
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