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

A radical–polar crossover approach to complex nitrogen heterocycles via the triplet state.

Lockhart, Z.; Popescu, M. V.; Alegre-Requena, J. V.; Ahuja, J.; Paton, R. S.; Smith. M. D. Chem 2026, accepted

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. 2026, DOI: 10.1038/s44160-025-00964-8

Potassium Metabisulfite’s Role in Developing a Robust Platform for Enantioenriched N-Alkylpyridinium Salts as Piperidine Precursors.

Selingo, J. D.; King, J. R.; Pio, B.; Neel, A. J.; Lam, Y.-h.; Paton, R. S.; Maddess, M. L.; McNally, A. J. Am. Chem. Soc. 2026, accepted

Deep learning for asymmetric catalysis.

Paton, R. S.; Kim, S. Nat. Comput. Sci. 2026, DOI: 10.1038/s43588-026-00954-6

The Atroposelective Iodination of 2-Amino-6-arylpyridines Catalyzed by Chiral Disulfonimides Actually Proceeds via Brønsted Base Catalysis: A Combined Experimental, Computational, and Machine-Learning Study.

Parmar, K. S.; Bawel, S.; Popescu, M. V.; Mai, B. K.; Timmerman, J. C.; Altundas, B.; Paton, R. S.; Denmark, S. E. J. Am. Chem. Soc. 2026, 148, 2175–2190

Direct Aziridine Synthesis from Amines and Styrenes via a Base-Promoted Oxidative Cascade Reaction.

Vásquez Tapia Vera, C.; Hughes, W. B.; Klaus, D. R.; Paton, R. S.; Bandar, J. S. J. Am. Chem. Soc. 2025, accepted