Paton RS - Search Results

1

Rapid prediction of conformationally-dependent DFT-level descriptors using graph neural networks for carboxylic acids and alkyl amines.

Haas BC, Hardy MA, Sowndarya S V S, Adams K, Coley CW, Paton RS, Sigman MS. Haas BC, et al. Among authors: paton rs. Digit Discov. 2024 Nov 28. doi: 10.1039/d4dd00284a. Online ahead of print. Digit Discov. 2024. PMID: 39664609 Free PMC article.

2

A quantitative metric for organic radical stability and persistence using thermodynamic and kinetic features.

Sowndarya S V S, St John PC, Paton RS. Sowndarya S V S, et al. Among authors: paton rs. Chem Sci. 2021 Sep 6;12(39):13158-13166. doi: 10.1039/d1sc02770k. eCollection 2021 Oct 13. Chem Sci. 2021. PMID: 34745547 Free PMC article.

3

Modular synthesis of aryl amines from 3-alkynyl-2-pyrones.

Gardner KE, de Lescure L, Hardy MA, Tan J, Sigman MS, Paton RS, Sarpong R. Gardner KE, et al. Among authors: paton rs. Chem Sci. 2024 Aug 30;15(38):15632-8. doi: 10.1039/d4sc04885g. Online ahead of print. Chem Sci. 2024. PMID: 39246374 Free PMC article.

4

Molecular Complexity-Inspired Synthetic Strategies toward the Calyciphylline A-Type Daphniphyllum Alkaloids Himalensine A and Daphenylline.

Wright BA, Okada T, Regni A, Luchini G, Sowndarya S V S, Chaisan N, Kölbl S, Kim SF, Paton RS, Sarpong R. Wright BA, et al. Among authors: paton rs. J Am Chem Soc. 2024 Dec 4;146(48):33130-33148. doi: 10.1021/jacs.4c11252. Epub 2024 Nov 20. J Am Chem Soc. 2024. PMID: 39565045

5

Real-time prediction of ¹H and ¹³C chemical shifts with DFT accuracy using a 3D graph neural network.

Guan Y, Shree Sowndarya SV, Gallegos LC, St John PC, Paton RS. Guan Y, et al. Among authors: paton rs. Chem Sci. 2021 Aug 9;12(36):12012-12026. doi: 10.1039/d1sc03343c. eCollection 2021 Sep 22. Chem Sci. 2021. PMID: 34667567 Free PMC article.

6

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

Kim Y, Jung H, Kumar S, Paton RS, Kim S. Kim Y, et al. Among authors: paton rs. Chem Sci. 2023 Dec 8;15(3):923-939. doi: 10.1039/d3sc03468b. eCollection 2024 Jan 17. Chem Sci. 2023. PMID: 38239675 Free PMC article.

7

Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost.

St John PC, Guan Y, Kim Y, Kim S, Paton RS. St John PC, et al. Among authors: paton rs. Nat Commun. 2020 May 11;11(1):2328. doi: 10.1038/s41467-020-16201-z. Nat Commun. 2020. PMID: 32393773 Free PMC article.

8

Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules.

St John PC, Guan Y, Kim Y, Etz BD, Kim S, Paton RS. St John PC, et al. Among authors: paton rs. Sci Data. 2020 Jul 21;7(1):244. doi: 10.1038/s41597-020-00588-x. Sci Data. 2020. PMID: 32694541 Free PMC article.

9

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

Gallegos LC, Luchini G, St John PC, Kim S, Paton RS. Gallegos LC, et al. Among authors: paton rs. Acc Chem Res. 2021 Feb 16;54(4):827-836. doi: 10.1021/acs.accounts.0c00745. Epub 2021 Feb 3. Acc Chem Res. 2021. PMID: 33534534

10

Halogenation of the 3-position of pyridines through Zincke imine intermediates.

Boyle BT, Levy JN, de Lescure L, Paton RS, McNally A. Boyle BT, et al. Among authors: paton rs. Science. 2022 Nov 18;378(6621):773-779. doi: 10.1126/science.add8980. Epub 2022 Nov 17. Science. 2022. PMID: 36395214 Free PMC article.

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