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

Data-Driven Chemistry

Catalyst Discovery and Design

Reaction Mechanism and Selectivity

Lab Photos

Recent Publications

Direct C–H Lactonization of Carboxylic Acids Enabled by LMCT Photoactivation.

Weber, K. M.; Villanueva, R.; Popescu, M. V.; Lutovsky, G. A.; Gockel, S. N.; Paton, R. S.; Yoon, T. P. Angew. Chem. Int. Ed. 2025, in press

A Fragment Based Approach Towards Curating, Comparing and Developing Machine Learning Models Applied in Photochemistry.

Pérez-Soto, R., Popescu, M. V.; Kumar, S.; Adao Gomes, L. Lee, C.; Shore, E.; Lopez, S. A.; Paton, R. S.; Kim, S. Chem. Sci. 2025, DOI: 10.1039/D5SC05615B

Structure-Property-Performance Relationships of Tetra-alkylated Phenazine Photoredox Catalysts in Organocatalyzed Atom Transfer Radical Polymerization.

Wolff, A. M.; Clark, T. R.; Gomes, L. A.; Sau, A.; Portela, B. S.; Puffer, K. O.; Lamb, Y. M. L.; Paton, R. S.; Lopez, S. A.; Damrauer, N. H.; Miyake, G. M. Macromolecules 2025, DOI: 10.1021/acs.macromol.5c02569

Organocatalyzed Atom Transfer Radical Polymerization (O-ATRP) Using a Super-Reducing Photoredox Catalyst.

Zhao, Y.; Portela, B. S.; Green, A. R.; Wolff, A. M.; Liu, X.; Puffer, K. O.; Sau, A.; Damrauer, N. H.; Paton, R. S.; Miyake, G. M. Angew. Chem. Int. Ed. 2025, e202517641

Reduction and Deuteration of N-Heteroarenes Using an Organic Photoredox Catalyst.

Bains, A. K.; Sau, A.; Portela, B. S.; Paton, R. S.; Miyake, G. M.; Damrauer, N. H. Chem 2025, accepted.

Ir-Catalyzed Allylation of Boranes via Enantioselective Petasis-Type 1,4-Migration.

Wen, J.; Zhang, L.; He, C.; Song, S.-m.; Tyler, J.; Paton, R. S.; Aggarwal, V. K. J. Am. Chem. Soc. 2025, 147, 36940–36946.