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.

Research

Data-Driven Chemistry

Catalyst Discovery and Design

Reaction Mechanism and Selectivity

Lab Photos

Recent Publications

Selectivity Emerges from Indiscriminate Photoreduction.

Edgecomb, J. M.; Sau, A.; Manoj, N.; Resmini, M. D.; Meyer, A. F.; Paton, R. S.; Damrauer, N. H.; Wickens, Z. K. Nature 2026, DOI: 10.1038/s41586-026-10897-7

Base-Promoted Benzylic C−H Amination Reactions Across a Wide pKₐ Spectrum Enabled by 2-Halobenzofuran and -Indole Oxidants.

Nguyen, V. N.; Hoteling, G. A.; Delost, M. D.; Constantini, K. L.; Hughes, W. B.; Paton, R. S.; Bandar, J. S. J. Am. Chem. Soc. 2026, accepted

Direct Azine C–H Couplings with Water and Ammonia Facilitated by Functional Group-Assisted Phosphorus Ligand-Coupling.

Nottingham, K. G.; Brunner, D. A.; Dalmau, D.; Melanese, A. K.; Alegre-Requena, J. V.; Paton, R. S.; McNally, A. Nature 2026 accepted

Photocatalytic Controlled Halodefluorination of Perfluoroalkyl Compounds Using N‑Arylphenothiazines.

Doyle, M. G. J.; Jespersen, M. E.; Noureen, S.; Chen, Z.; Jefferson, T. L.; Baptista, C. A.; Houot, M.; Struijs, J. J. C.; Goult, C. A.; Bakulin, A. A.; Paton, R. S.; Avestro, A.-J.; Gouverneur, V. J. Am. Chem. Soc. 2026, DOI: 10.1021/jacs.6c07703

Catalytic Appel Fluorination of Alcohols with Potassium Fluoride.

Mondal, A.; Struijs, J. J. C.; Doyle, C. J. N.; Chen, Z.; Tangamornchaipattana, W.; Allais, C.; Richardson, P. F.; Piper, J.; Paton, R. S.; Aldridge, S.; Gouverneur, V. Science 2026, accepted

Programmable Regiodivergent Cyclisation of Acyclic 1,5-Dienes Unlocks Rigid Bicyclic Architectures.

Zhang, Z.-X.; Shu, K.; Popescu, M. V.; Guo, Y.; Tyler, J.; Paton, R. S.; Aggarwal, V. K. Nat. Chem. 2026, accepted