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RESEARCH PAPER · Journal of the American Chemical Society · 2025

Discovery of Ni(I) Complexes for CO2 Insertion Enabled by a Machine Learning-Computational-Selection Sequence

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12 direct citing papers in this saved network. Explore the next layer with second-order citations.

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Discovery of Ni(I) Complexes for CO2 Insertion Enabled by a Machine Learning-Computational-Selection SequenceOriginalMapping Boryl Radical Properties and Reactivity Using Machine Learning: The B‐Rad and React‐B‐Rad Maps0Mapping Boryl Radical Properties and Reactivity Using Machine Learning: The B‐Rad and React‐B‐Rad Maps2On the use of chemical bonding descriptors in machine learning18The Atroposelective Iodination of 2-Amino-6-arylpyridines Catalyzed by Chiral Disulfonimides Actually Proceeds via Brønsted Base Catalysis: A Combined Experimental, Computational, and Machine-Learning Study4Computational, Data Science, and Experimental Evaluation and Design of Homogeneous Transfer Hydroformylation Catalysts0Precision orientation of hydrogen evolution performance of iron-based electrocatalysts empowered by machine learning: From electronic structure regulation to rational construction0Accelerating Reaction Discovery through AI-HTE Integration: Nitrene-Mediated C–O Coupling as a Validated Case Study0Data-Driven, Mechanistically Guided Prediction of Yield and Chemoselectivity in SuFEx Reactions4Mechanism‐Guided, Data‐Driven Discovery of a Dinuclear Gold Catalyst for Promoting Oxidative Addition0Mechanism‐Guided, Data‐Driven Discovery of a Dinuclear Gold Catalyst for Promoting Oxidative Addition0Machine Learning for Synthetic Organic Chemistry: Methods, Applications, and Best Practices0CO 2 silylation at a tucked-in iron(II) complex0

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  1. Mapping Boryl Radical Properties and Reactivity Using Machine Learning: The B‐Rad and React‐B‐Rad Maps

    Angewandte Chemie · 2025-10-11

    Beatriz Peñín, Nil Sanosa, Cecilia Merino‐Robledillo, Aimara García‐Camacho, Diego Sampedro, Julian A. Hueffel, Ignacio Funes‐Ardoiz

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  2. Mapping Boryl Radical Properties and Reactivity Using Machine Learning: The B‐Rad and React‐B‐Rad Maps

    Angewandte Chemie International Edition · 2025-10-11

    Beatriz Peñín, Nil Sanosa, Cecilia Merino‐Robledillo, Aimara García‐Camacho, Diego Sampedro, Julian A. Hueffel, Ignacio Funes‐Ardoiz

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  3. On the use of chemical bonding descriptors in machine learning

    Coordination Chemistry Reviews · 2025-11-25

    Michele Tomasini, Lucia Caporaso, Martí Gimferrer, Albert Poater

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  4. The Atroposelective Iodination of 2-Amino-6-arylpyridines Catalyzed by Chiral Disulfonimides Actually Proceeds via Brønsted Base Catalysis: A Combined Experimental, Computational, and Machine-Learning Study

    Journal of the American Chemical Society · 2026-01-06

    Karnjit S. Parmar, Seth A. Bawel, Mihai V. Popescu, Binh Khanh Mai, Jacob C. Timmerman, Bilal Altundas, Robert S. Paton, Scott E. Denmark

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  5. Computational, Data Science, and Experimental Evaluation and Design of Homogeneous Transfer Hydroformylation Catalysts

    Organometallics · 2026-03-23

    Jyothish Joy, Daniel A. Odogwu, Ian K. Atkins, Joshua A. Goldscheitter, Gregorio H. Villarreal-Quiroga, Anjaneyulu Koppaka, Stacey J. Smith, Brooke L. Small, Julie A. Hopkins Leseberg, Steven M. Bischof, Michael S. Webster-Gardiner, David J. Michaelis, Daniel H. Ess

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  6. Precision orientation of hydrogen evolution performance of iron-based electrocatalysts empowered by machine learning: From electronic structure regulation to rational construction

    Composites Science and Technology · 2026-05-07

    Yan Hu, Senlin Tian, Yingjie Li

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  7. Accelerating Reaction Discovery through AI-HTE Integration: Nitrene-Mediated C–O Coupling as a Validated Case Study

    JACS Au · 2026-05-22

    Jingyuan Liu, An Lin, Cheng Ma, Chonghuan Zhang, Chenxi Yang, Yan Zhang, Cuitong Zhou, Kai Xue, Lebin Su, Kuangbiao Liao

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  8. Data-Driven, Mechanistically Guided Prediction of Yield and Chemoselectivity in SuFEx Reactions

    Journal of the American Chemical Society · 2026-06-04

    Hao‐Dong Tan, Ben Gao, H Huang, Tingjun Xu, Yao Li, Jiajia Dong, Xiao‐Song Xue

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  9. Mechanism‐Guided, Data‐Driven Discovery of a Dinuclear Gold Catalyst for Promoting Oxidative Addition

    Angewandte Chemie International Edition · 2026-07-06

    Yulong Fu, Kelin Zhu, Zhensheng Jia, Duanyang Liu, Nan Zhang, Yaohang Cheng, Ruixin Chen, Andreas Dreuw, L C WANG, Jin Xie, Jie Han

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  10. Mechanism‐Guided, Data‐Driven Discovery of a Dinuclear Gold Catalyst for Promoting Oxidative Addition

    Angewandte Chemie · 2026-07-06

    Fu Y, Kelin Zhu, Zhensheng Jia, Duanyang Liu, Nan Zhang, Yaohang Cheng, Ruixin Chen, Andreas Dreuw, L C WANG, Jin Xie, Jie Han

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  11. Machine Learning for Synthetic Organic Chemistry: Methods, Applications, and Best Practices

    Angewandte Chemie Novit · 2026-08-28

    Niklas Hölter, Felix Katzenburg, Florian Boser, Frank Glorius

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  12. CO 2 silylation at a tucked-in iron(II) complex

    Beilstein Journal of Organic Chemistry · 2026-09-23

    Lucie Taylor, Marcus W. Drover

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