The Paton Research Group

Computational Organic Chemistry

The Paton lab conducts research at the intersection of computational chemistry, organic chemistry, and machine learning. Our goal is to transform chemical discovery through computational prediction of reactivity, selectivity, and molecular properties. We develop open-source software, automated workflows, and AI-driven models to decode reaction mechanisms and guide catalyst design, working in close collaboration with experimental groups to validate predictions and accelerate the development of new synthetic transformations.

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Research

Data Driven Chemistry: 4 images of molecular representations

Data-Driven Chemistry

Computer aided catalyst design graphic

Catalyst Discovery and Design

reaction mechanism graphic

Reaction Mechanism and Selectivity

Lab Photos

Recent Publications

TagC-RED: An Infrared-Triggered Retro-Ene Reaction for Deep-Tissue Bioconjugation.

Suh, S. M.; Ben-zvi, B.; Talbott, J. M.; Manoj, N.; Nelson, B. M.; Hughes, R. R.; Haug, G.; Koide, S.; Paton, R. S.; Raj, M.; Diao, T. J. Am. Chem. Soc. 2026, accepted

Enantioconvergent Chan-Evans-Lam C(sp3)–O Coupling: Cu-Catalyzed Asymmetric Benzyl- and Allylborane Oxidation.

Schubert, T. J.; Carpentier, A.; Li, Y.; Hubbell, K. C.; Oh, J.; Zheng, S.-L.; Paton, R. S.; Dong, Y. J. Am. Chem. Soc. 2026, accepted

Silicate-enabled Mechanochemical Mineralization of Polymeric and Non-Polymeric PFAS into Sodium Fluoride.

Yang, L.; Layton, C. L.; Goult, C. A.; Chen, Z.; Paton, R. S.; Gouverneur, V. J. Am. Chem. Soc. 2026 DOI: 10.1021/jacs.6c01470

Electrophilic Amination–Induced 1,2-Boronate Migration for the Modular Synthesis of β-Amino Boronic Esters.

Shen, H.-C.; Sandvoss, A.; Hughes, W. B.; Tyler, J. L.; McCormick McPherson, L. J.; Paton, R. S.; Aggarwal, V. K. Nat. Chem. 2026, accepted

Synergistic Transition Metal and Hydrogen Bonding Phase-Transfer Catalysis Enables Enantioconvergent Allylic Fluorination with KF.

Wang, Z.; Dooley, C.; Chen, Z.; Poškaitė, G.; Paton, R. S.; Lloyd-Jones, G. C.; Gouverneur, V. J. Am. Chem. Soc. 2026, DOI: 10.1021/jacs.6c00549

Fundamental Study of Density Functional Theory Applied to Triplet State Reactivity: Introduction of the TRIP50 Dataset.

Hughes, W. B.; Popescu, M. V.; Paton, R. S.  J. Chem. Theory Comput. 2026, DOI: 10.1021/acs.jctc.6c00144