Publications

C-C Bond Forming Cross-Couplings C-X Bond Forming Cross-Couplings Olefin Functionalization Iridium-Catalyzed Allylic Substitution C-H Bond Functionalization Catalysis for Sustainable Energy & Polymers Fluorination and Fluoroalkylation Main-Group-Transition Metal Organometallics New Organometallic Reactions Machine Learning and Data Science Combining Organometallics with Biocatalysis Reviews Commentary and Book Chapters
10 results
520. Hadler, N.; Rinehart, N. I.; Elkin, M.; Nicolai, J.; Gheibi, G.; Chen, J.; Avaylon, M.; Maciejewski, R.; Weber, G. H.; Mahoney, M. W.; Perciano, T.; Hartwig, J. F. 3D, Structure-Based, Deep Learning Approach to Predict the Regioselectivity of Olefin Hydroformylations. J. Am. Chem. Soc.  2026,  148,  37167-37179.

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518. Liu, S.; Chen, J.; Hadler, N.; Hnatyshyn, R.; Mahoney, M. W.; Perciano, T.; Hartwig, J. F.; Weber, G. H.; Maciejewski, R. LatentFlow: Visual Analytics for Latent Space Analysis in Molecular Graph Neural Networks. arXiv  2026,  2607,  21941.

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517. Hadler, N.; Ramirez, E.; Avaylon, M.; Elkin, M.; Rinehart, N. I.; Mahoney, M. W.; Weber, G. H.; Hoche, J.; Brandenburg, J. G.; Perciano, T.; Hartwig, J. F. Predicting Enantioselectivity of Ruthenium-Catalyzed Ketone Hydrogenation with 3D Structure-Based Deep Learning. J. Am. Chem. Soc.  2026,  148,  31627-31633.

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510. Chen, J.; Hadler, N.; Xie, T.; Hnatyshyn, R.; Geniesse, C.; Yang, Y.; Mahoney, M. W.; Perciano, T.; Hartwig, J. F.; Maciejewski, R.; Weber, G. H. Landscaper: Understanding Loss Landscapes Through Multi-Dimensional Topological Analysis. arXiv  2026,  2602,  07135.

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508. Hadler, N.; Rinehart, N. I.; Elkin, M.; Nicolai, J.; Gheibi, G.; Chen, J.; Avaylon, M.; Maciejewski, R.; Weber, G. H.; Mahoney, M. W.; Perciano, T.; Hartwig, J. F. A 3D, Structure-Based, Deep Learning Approach for Predicting the Regioselectivity of Transition-Metal Catalysis. ChemRxiv  2026,  1,  10001648.

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504. Lambert, W.; Felten, S.; Hadler, N.; Rinehart, N. I.; Swiatowiec, R.; Storer, G.; Henle, J.; Servos, M.; Yang, C.; Bay, A.; Eyimegwu, P.; Shekhar, S.; Hartwig, J. Unleashing the Power of Potassium 2-Ethylhexanoate as a Mild and Soluble Base for Pd-Catalyzed C-N Cross-Coupling. . J. Am. Chem. Soc.  2025,  147,  45871–45883.

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466. Caldeweyher, E.; Elkin, M.; Gheibi, G.; Johansson, M.; Skold, C.; Norrby, P-O, Hartwig, J. F. Hybrid Machine Learning Approach to Predict the Site Selectivity of Iridium-Catalyzed Arene Borylation. J. Am. Chem. Soc.  2023,  145,  17367–17376.

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380. Troshin, K.; Hartwig, J. F. Snap deconvolution: An informatics approach to high-throughput discovery of catalytic reactions. Science  2017,  357,  175-181.

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264. Robbins,  D.W.; Hartwig, J.F. A Simple, Multi-Dimensional Approach to High-Throughput Discovery of Catalytic Reactions. Science  2011,  333,  1423-1427.

114. Stambuli, J. P. and J. F. Hartwig Recent Advances in the Discovery of Organometallic Catalysts Using High-Throughput Screening Assays. Current Opinion in Chemical Biology  2003,  7,  420-426.

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