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
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, accepted
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, accepted
Fluorochemicals from PFAS via a Phosphate-enabled Mechanochemical Process.Yang, L.; Chen, Z.; Goult, C. A.; Tan, J.; Schlatzer, T.; Paton, R. S.; Gouverneur, V. Nature 2025, DOI: 10.1038/s41586-025-08698-5
Synthesis and properties of allylic, benzylic, propargylic and allenylic oxonium ions.Chan, H. S. S.; Li, Y.; Sutro, J. L.; Brown, D. S.; Paton, R. S.; Burton, J. W. Nat. Synth. 2025, in revision
Stereoselective Suzuki Reactions by Overcoming Rh-Catalyst Memory Effects.Liu, K.; Egea-Arrebola, D.; Ardkhean, R.; Cunningham, L.; Christensen, K. E.; Paton, R. S.; Fletcher, S. P. Chem 2025, accepted
Influence of dihydrophenazine photoredox catalyst excited state character and reduction potentials on control in organocatalyzed atom transfer radical polymerization.Puffer, K. O.; Portela, B. S.; Olson-Gwin, A. J.; Chism, K. A.; Dworakowska, S.; Crace, E.; Paton, R. S.; Miyake, G. M. ACS Catal. 2025, accepted