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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Research

Data Driven Chemistry FI
Computer aided catalyst design
reaction mechanism

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Recent Publications

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

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
Modeling catalysis in allosteric enzymes: Capturing conformational consequences.

Klem, H.; McCullagh, M.; Paton, R. S. Top. Catal. 2022, 65, 165–186

A Quantitative Metric for Organic Radical Persistence Using Thermodynamic and Kinetic Features.

Sowndarya, S. S. V.; St. John, P. C.; Paton, R. S.Chem. Sci. 2021, 12, 13158-13166.

Real-time Prediction of 1H and 13C Chemical Shifts with DFT accuracy using a 3D Graph Neural Network.

Guan, Y.; Sowndarya, S. S. V.; Gallegos, L. C.; St. John, P. C.; Paton, R. S. Chem. Sci. 2021, 12, 12012-12026.