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

Recent Publications

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

Guan, Y.; Sowndarya, S. S. V.; St. John, P. C.; Paton, R. S. 2021

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

Sowndarya, S. S. V.; St. John, P. C.; Paton, R. S. ChemRxiv 2021, DOI: https://doi.org/10.26434/chemrxiv.14585934.v1

Reactions of NO3 with Aromatic Aldehydes: Gas phase Kinetics and Insights into the Mechanism of the reaction.

Ren,Y.; Zhou, L.; Mellouki, A.; Daele, V.; Idir, M.; Brown, S.; Rusic, B.; Paton, R. S.; Ravishankara, A. R. submitted 2021

Phosphorus-Mediated sp2-sp3 Couplings for Selective C–H Fluoroalkylation of Complex Azines.
Zhang, X.; Nottingham, K. G.; Patel, C.; Alegre-Requena, J. V.; Levy, J. N.; Paton, R. S.; McNally, A. Nature 2021, DOI: 10.1038/s41586-021-03567-3
Mechanistic Investigation of Rh (I)-Catalyzed Asymmetric Suzuki-Miyaura Coupling with Racemic Allyl Halides.

van Dijk, L.; Ardkhean, R.; Sidera, M.; Karabiyikoglu, S.; Sari, O.; Claridge, T. D. W.; Paton, R. S.; Fletcher, S. P. Nat. Catal. 2021, 4, 284–292