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.

paton lab logo


Data Driven Chemistry FI
Computer aided catalyst design
reaction mechanism

Recent Publications

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. ChemRxiv. Preprint. 2021, DOI: 10.26434/chemrxiv.13635206.v1
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, accepted

Importance of Engineered and Learned Molecular Representations in Predicting Organic Reactivity, Selectivity, and Chemical Properties.

Gallegos, L. C.; Luchini, G.; St. John, P. C.; Kim, S.; Paton, R. S. Acc. Chem. Res. 2021, 54, 827–836

Asymmetric Total Synthesis and Determination of the Absolute Configuration of (+)-Srilankenyne via Sequence-sensitive Halogenations Guided by Conformational Analysis.

Jang, H.; Kwak, S. Y.; Lee, D.; Alegre-Requena, J. V.; Kim, H.; Paton, R. S.; Kim, D. Org. Lett. 2021, 23, 1321–1326