The Paton Research Group

Computational Organic Chemistry

Research in the Paton group is focused 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

Data-Driven Chemistry

Computer aided catalyst design

Catalyst Discovery and Design

reaction mechanism

Reaction Mechanism and Selectivity

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Recent Publications

Selective Ni-Catalyzed Cross-Electrophile Coupling of Heteroaryl Chlorides and Aryl Bromides at 1:1 Substrate Ratio.

Su, Z-.M.; Poole, D. L.; Rafiee, M.; Paton, R. S.; Weix, D. J.;  Stahl, S. J. J. Am. Chem. Soc. 2024, accepted.

Molecular Complexity-Inspired Synthetic Strategies Toward the Calyciphylline A-type Daphniphyllum Alkaloids Himalensine A and Daphenylline.

Wright, B. A.; Okada, T.; Regni, A.; Luchini, G.; Sowndarya, S. V. S.; Chaisan, N.; Kölbl, S.; Kim, S. F.; Paton, R. S.; Sarpong, R. J. Am. Chem. Soc. 2024, accepted.

Photocatalytic C‒F bond activation in small molecules and polyfluoroalkyl substances.

Liu, X.; Sau, A.; Green, A. R.; Popescu, M. V.; Pompetti, N. R.; Li, Y.; Zhao, Y.; Paton, R. S.; Damrauer, N. H.; Miyake, G. M. Nature 2024, accepted

Photooxidation of Polyolefin to Produce Materials with In-chain Ketones.

Liu, X.; Hu, Z.; Portela, B. S.; Rettner, E. M.; Pineda, A.; Miscall, J.; Rorrer, N. A.; Krummel, A. T.; Paton, R. S.; Miyake, G. M. Angew. Chem. Int. Ed. 2024, accepted

Rapid Prediction of Conformationally-Dependent DFT-Level Descriptors using Graph Neural Networks for Carboxylic Acids and Alkyl Amines.

Haas, B. C.; Hardy, M. A.; Sowndarya S. V., S.; Adams, K.; Coley, C. W.; Paton, R. S.; Sigman, M. S. Digit. Discov. 2024, accepted. DOI: 10.26434/chemrxiv-2024-m5bpn

Enantioconvergent Nucleophilic Substitution of Alkyl Halides with Potassium Fluoride via Synergistic Phase-Transfer Catalysis.

Dooley, C.; Ibba, F.; Botlik, B.; Goult, C.; Gao, Y.; Lister, A.; Paton, R. S.; Lloyd-Jones, G. C.; Gouverneur, V. Nat. Catal. 2024, in revision.