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

Regiodivergent Nucleophilic Fluorination under Hydrogen Bonding Catalysis: A Computational and Experimental Study.

Horwitz, M. A.; Dürr, A. B.; Afratis, K.; Chen, Z.; Soika, J.; Christensen, K. E.; Fushimi, M.; Paton, R. S.; Gouverneur, V. in revision 2023

Metal-free arylation of benzothiophenes at C4 by activation as their benzothiophene S-oxides.

Bisht, R.;  Popescu, M.V.; He, Z.; Ibrahim, A. M.; Crisenza,G. E. M.; Paton, R. S.; Procter, D. J. in revision 2023

AQME: Automated Quantum Mechanical Environments for Researchers and Educators.

Alegre-Requena, J. V.; Sowndarya, S. S. V.;Paton, R. S. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2023, DOI: 10.1002/wcms.1663.

Control of stereogenic oxygen in a helically chiral oxonium ion.

Smith, O.; Popescu, M. V.; Hindson, M. J.; Paton, R. S.; Burton, J. W.; Smith, M. D. Nature 2023, 615, 430–435

Catalytic enantioselective 6𝝿 photocyclization of acrylanilides.

Jones, B.; Solon, P.; Popescu, M.; Du, J-Y.; Paton, R.; Smith, M. J. Am. Chem. Soc. 2023, 145, 171–178

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