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

Mechanistic Investigation Reveals a Perylene-like Closed Shell Super-Photoreductant.

Sau, A.; Pompetti, N. F.; Green, A.; Popescu, M. V.; Paton, R. S.; Miyake, G. M.; Damrauer, N. H. ACS Catal. 2024, 14, 2252–2263

Designing solvent systems in chemical processes using self-evolving solubility databases and graph neural networks.

Kim, Y.; Jung, H.; Kumar, S.; Claiborne, A.; Paton, R. S; Kim, S. Chem. Sci. 2024, 15, 923–939

Bottom-up Atomistic Descriptions of Top-Down Macroscopic Measurements: Computational Benchmarks for Hammett Electronic Parameters.

Luchini, G.; Paton, R. S. ACS Phys. Chem. Au2023, accepted

The catalytic effects of active site conformational change in the allosteric activation of imidazole glycerol phosphate synthase.

Klem, H.; Alegre-Requena, J. V.; Paton, R. S. ACS Catal. 202313, 16249–16257.

Expansion of Bond Dissociation Prediction with Machine Learning to Medicinally and Environmentally Relevant Chemical Space.

Sowndarya, S. S. V.; Kim, K.; Kim, S.; St. John, P. C.; Paton, R. S. Digit. Discov. 2023, accepted.

Electrochemical Modification of Polypeptides at Selenocysteine.

Mackay, A. G.; Maxwell, J. W. C.; Bedding, M. J.; Kulkarni, S. S.; Byrne, S. A.; Kambanis, L.; Popescu, M. V.; Paton, R. S.; Malins, L.R.; Ashhurst, A. S.; Corcilius, L.; Payne, R. J. Angew. Chem. Int. Ed. 2023, 62, e202313037.

Fluorochemicals from fluorspar with a phosphate-enabled mechanochemical process bypassing HF.

Patel, C.; André-Joyaux, E.; Leitch, J. A.; Martínez de Irujo-Labalde, J.; Ibba, F.; Struijs, J.; Ellwanger, M. A.; Paton, R. S.; Browne, D. L.; Pupo, G.; Aldridge, S.; Hayward, M. A.; Gouverneur, V. Science 2023, 381302-306

Iridium-Catalyzed Asymmetric Difunctionalization of C–C σ-Bonds Enabled by Ring Strained Boronate Complexes.

Shen, H. C.; Popescu, M.V.; Wang, Z. S.; Lescure, L.; Noble, A.; Paton, R. S.; Aggarwal. V. K. J. Am. Chem. Soc. 2023, 145, 16508–16516

Pd-Catalyzed Asymmetric Amination of Enamines: Expedient Synthesis of Structurally Diverse N–C Atropisomers.
Zhang, P.; Guo, C. Q.; Yao, W.; Lu, C. J.; Li, Y.; Paton, R. S.; Liu, R. R., ACS Catal. 2023, 13, 7680–7690
Harnessing triaryloxonium ions for aryne generation.

Smith, O.; Hindson, M.; Sreenithya, A.; Tataru, V.; Paton, R. S.; Burton, J. W.; Smith, M. D. Nat. Synth. 2023, DOI: 10.1038/s44160-023-00408-1

Experimental and computational studies of the production of 1,3-butadiene from bio-2,3-butanediol using silica-supported H3PO4 derivatives.

Alegre-Requena, J. V.; Hafenstine, G. R.; Huo, X.; Guan, Y.; Stunkel, J.; Baddour, F. G.; Unocic, K. A.; Klein, B. C.; Davis, R. E.; Paton, R. S.; Vardon, D. R.; Kim, S. Chem.Eng. 2023, 466. 143346