The Paton Research Group
Computational Organic Chemistry
Research in the Paton group is focused on the development and application of computational tools to accelerate chemical discovery. Quantum chemistry, open source software and statistical modeling tools are used to explore organic reactivity and selectivity aided by extensive collaborations with experimentalists.
Research



Lab Photos
Recent Publications
Wei, L.; Popescu, M. V.; Noble, A.; Paton, R. S.; Aggarwal, V. K. Nature 2025, accepted
Reductively Induced Aryl Transmetalation: An Alternative Catalytically Relevant Ni-Catalyzed Biaryl Coupling Mechanism.Romero-Arenas, A.; Popescu, M. V.; Goetz, M. K.; Sanders, K. M.; Guzei, I. A.; Rafiee, M.; Weix, D. J.; Paton, R. S.; Stahl, S. S. J. Am. Chem. Soc. 2025, accepted
Efficient super-reducing organic photoredox catalysis with PCET- mitigated back electron transfer.Bains, A. K.; Sau, A.; Portela, B.; Kajal, Green, A. R. Wolff, A. M.; Patin, L. F.; Paton, R. S.; Damrauer, N. H.; Miyake, G. M. Science 2025, accepted
Substrate-Photocatalyst Reactivity Matching Enables Broad Aryl Halide Scope in Light-Driven, Reductive Cross-Electrophile Coupling Using 13C NMR as a Predictor.Chrisman, C. H.; Elder, W. J.; Haug, G. C.; Pérez-Soto, R.; Bains, A. K.; Jepsen, C.; Stewart, T. K.; Sherwood, T. C.; Kudisch, M.; Boston, D. J.; Lim, C.-H.; Simmons, E. M.; Kim, S.; Paton, R. S.; Miyake, G. M. ACS Catal. 2025, 15, 8103–8113
Investigating Reactivity and Selectivity in a Palladium-Catalyzed Heteroleptic Ligand System for Electrophilic Arene Fluorination.Deolka, S.; Samha, M. H.; Garcia Roca, A.; Haug, G. C.; Howard, J. R.; Sandres, J.; Vasylevskyi, S.; Vanderlinden, R. T.; Paton, R. S.; Sigman, M. S. J. Am. Chem. Soc. 2025, 147, 12878–12889
Phosphate-enabled mechanochemical PFAS destruction for fluoride reuse.Yang, L.; Chen, Z.; Goult, C. A.; Tan, J.; Schlatzer, T.; Paton, R. S.; Gouverneur, V. Nature 2025, 640, 100–106