St John PC - Search Results

1

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. Nat Commun. 2020 May 11;11(1):2328. doi: 10.1038/s41467-020-16201-z. Nat Commun. 2020. PMID: 32393773 Free PMC article.

2

Message-passing neural networks for high-throughput polymer screening.

St John PC, Phillips C, Kemper TW, Wilson AN, Guan Y, Crowley MF, Nimlos MR, Larsen RE. St John PC, et al. J Chem Phys. 2019 Jun 21;150(23):234111. doi: 10.1063/1.5099132. J Chem Phys. 2019. PMID: 31228909

3

Performance-advantaged ether diesel bioblendstock production by a priori design.

Huq NA, Huo X, Hafenstine GR, Tifft SM, Stunkel J, Christensen ED, Fioroni GM, Fouts L, McCormick RL, Cherry PA, McEnally CS, Pfefferle LD, Wiatrowski MR, Benavides PT, Biddy MJ, Connatser RM, Kass MD, Alleman TL, St John PC, Kim S, Vardon DR. Huq NA, et al. Among authors: st john pc. Proc Natl Acad Sci U S A. 2019 Dec 26;116(52):26421-26430. doi: 10.1073/pnas.1911107116. Epub 2019 Dec 16. Proc Natl Acad Sci U S A. 2019. PMID: 31843899 Free PMC article.

4

Publisher Correction: 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. Nat Commun. 2020 Jun 11;11(1):3066. doi: 10.1038/s41467-020-16706-7. Nat Commun. 2020. PMID: 32528011 Free PMC article.

5

A perspective on biomass-derived biofuels: From catalyst design principles to fuel properties.

Kim Y, Thomas AE, Robichaud DJ, Iisa K, St John PC, Etz BD, Fioroni GM, Dutta A, McCormick RL, Mukarakate C, Kim S. Kim Y, et al. Among authors: st john pc. J Hazard Mater. 2020 Dec 5;400:123198. doi: 10.1016/j.jhazmat.2020.123198. Epub 2020 Jun 13. J Hazard Mater. 2020. PMID: 32585513

6

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. Sci Data. 2020 Jul 21;7(1):244. doi: 10.1038/s41597-020-00588-x. Sci Data. 2020. PMID: 32694541 Free PMC article.

7

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: st john pc. 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

8

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: st john pc. 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.

9

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: st john pc. 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.

10

Muconic acid production from glucose and xylose in Pseudomonas putida via evolution and metabolic engineering.

Ling C, Peabody GL, Salvachúa D, Kim YM, Kneucker CM, Calvey CH, Monninger MA, Munoz NM, Poirier BC, Ramirez KJ, St John PC, Woodworth SP, Magnuson JK, Burnum-Johnson KE, Guss AM, Johnson CW, Beckham GT. Ling C, et al. Among authors: st john pc. Nat Commun. 2022 Aug 22;13(1):4925. doi: 10.1038/s41467-022-32296-y. Nat Commun. 2022. PMID: 35995792 Free PMC article.

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