The Paton Research Group

Predictive Computational Chemistry

Research in the Paton group is focussed 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.

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Data Driven Chemistry FI
Computer aided catalyst design
reaction mechanism

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Recent Publications

Halogenation of the 3-position of pyridines through Zincke imine intermediates.

Boyle, B. T.; Levy, J. N; de Lescure, L.; Paton. R. S.; McNally, A. Science, 2022, 378, 773-779

Site-Selective Photocatalytic Functionalization of Peptides and Proteins at Selenocysteine.

Dowman, L. J.; Kulkarni, S. S.; Alegre-Requena, J. V.; Giltrap, A. M., Norman, A. R.; Sharma, A.; Gallegos, L. C.; Welegedara, A. P.; Watson, E. E.; Van Raad, D.; Huhmann, S.; Proschogo, N.; Patel, K.; Larance, M.; Becker, C. F. W.; Mackay, J. P.; Lakhwani, G.; Huber, T.; Paton, R. S.; Payne, R. J. Nat. Commun. 2022, 13, 6885.

Mechanistic Studies on (3 + 2) Cycloaddition Reactions of Azides to Nitroolefins: A Computational and Kinetic Study.

Kawamura, M. Y., Alegre-Requena, J. V., Barbosa, T. M.; Tormena, C. F.; Paton, R. S.; Ferreira, M. A. B, Chem. Eur. J. 2022, DOI: 10.1002/chem.202202294

Umpolung Synthesis of Pyridyl Ethers via Bi(V)-Mediated O‑Arylation of Pyridones.

Ruffell, K.; Gallegos. L. C.; Ling, K. B.; Paton, R. S.; Ball, L. T, Angew. Chem. Int. Ed. 2022, DOI: 10.1002/anie.202212873

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries.

Sowndarya, S. S. V.; Law, J.; Tripp, C.; Duplyakin, D.; Skordilis, E.; Biagioni, D.; Paton, R. S.; St. John, P. C. Nat. Mach. Intell. 2022, 7, 720–730

Expanding chemical space by para-C-H arylation of arenes.

Maiti, S.; Li, Y.; Sasmal, S.; Guin, S.; Bhattacharya, T.; Lahiri, G.K.; Paton, R. S.; Maiti, D. Nat. Commun. 2022, 13, 3963

Mechanistic Studies Yield Improved Protocols for Base-Catalyzed anti-Markovnikov Alcohol Addition Reactions.

Luo, C.; Alegre-Requena, J. V.; Sujansky, S. J.; Pajk, S.; Gallegos, L. C.; Paton, R. S.; Bandar, J. S. J. Am. Chem. Soc.  2022, 144, 22, 9586–9596

[18F]Difluorocarbene for Positron Emission Tomography.

Sap, J. B. S.; Meyer, C. F.; Ford, J.; Straathof, N. J. W.; Dürr, A. B.; Lelos, M. J.; Paisey, S. J.; Mollner, T. A.; Hell, S. A.; Trabanco, A.; Genicot, C.; am Ende, C. W.; Paton, R. S.; Tredwell, M. Nature,  2022, 606, 102–108.

Asymmetric Azidation under Hydrogen Bonding Phase-Transfer Catalysis: A Combined Experimental and Computational Study.

Wang, J.; Horwitz, M.; Dürr, A.; Ibba, F.; Pupo, G.; Gao, Y.; Ricci, P.; Christensen, K.; Pathak, T.; Claridge, T. W.; Lloyd-Jones, G.; Paton, R. S.; Gouverneur, V. J. Am. Chem. Soc. 2022, 144, 4572–4584

Reading and Erasing of the Phosphonium Analogue of Trimethyllysine by Epigenetic Proteins.

Kamps, J. J. A. G.; Belle, R.; Poater, J.; Kumar, K.; Pieters, B. J. G. E.; Salah, E.; Brown, T.;  Claridge, T. D. W.; Paton, R. S.; Bickelhaupt, F. M.; Kawamura, A.; Schofield, C. J.; Mecinović, J. Commun. Chem. 2022, 5, 27

Homologation of Electron-Rich Benzyl Bromide Derivatives via Diazo C–C Bond Insertion.
Modak, A.; Alegre-Requena, J. V.; Lescure, L.; Rynders, K. J.; Paton, R. S.; Race, N. J. Am. Chem. Soc. 2022, 144, 86–92