Keith JA - Search Results

1

Using nature's blueprint to expand catalysis with Earth-abundant metals.

Bullock RM, Chen JG, Gagliardi L, Chirik PJ, Farha OK, Hendon CH, Jones CW, Keith JA, Klosin J, Minteer SD, Morris RH, Radosevich AT, Rauchfuss TB, Strotman NA, Vojvodic A, Ward TR, Yang JY, Surendranath Y. Bullock RM, et al. Among authors: keith ja. Science. 2020 Aug 14;369(6505):eabc3183. doi: 10.1126/science.abc3183. Science. 2020. PMID: 32792370 Free PMC article. Review.

2

A paramedic treatment for modeling explicitly solvated chemical reaction mechanisms.

Basdogan Y, Keith JA. Basdogan Y, et al. Among authors: keith ja. Chem Sci. 2018 May 30;9(24):5341-5346. doi: 10.1039/c8sc01424h. eCollection 2018 Jun 28. Chem Sci. 2018. PMID: 30155232 Free PMC article.

3

First-principles modeling of chemistry in mixed solvents: Where to go from here?

Maldonado AM, Basdogan Y, Berryman JT, Rempe SB, Keith JA. Maldonado AM, et al. Among authors: keith ja. J Chem Phys. 2020 Apr 7;152(13):130902. doi: 10.1063/1.5143207. J Chem Phys. 2020. PMID: 32268733

4

Thermodynamic Hydricities of Biomimetic Organic Hydride Donors.

Ilic S, Pandey Kadel U, Basdogan Y, Keith JA, Glusac KD. Ilic S, et al. Among authors: keith ja. J Am Chem Soc. 2018 Apr 4;140(13):4569-4579. doi: 10.1021/jacs.7b13526. Epub 2018 Mar 26. J Am Chem Soc. 2018. PMID: 29547268

5

Machine Learning-Guided Approach for Studying Solvation Environments.

Basdogan Y, Groenenboom MC, Henderson E, De S, Rempe SB, Keith JA. Basdogan Y, et al. Among authors: keith ja. J Chem Theory Comput. 2020 Jan 14;16(1):633-642. doi: 10.1021/acs.jctc.9b00605. Epub 2019 Dec 23. J Chem Theory Comput. 2020. PMID: 31809056

6

Unveiling the Synergistic Role of Oxygen Functional Groups in the Graphene-Mediated Oxidation of Glutathione.

Wang Y, Basdogan Y, Zhang T, Lankone RS, Wallace AN, Fairbrother DH, Keith JA, Gilbertson LM. Wang Y, et al. Among authors: keith ja. ACS Appl Mater Interfaces. 2020 Oct 14;12(41):45753-45762. doi: 10.1021/acsami.0c11539. Epub 2020 Oct 1. ACS Appl Mater Interfaces. 2020. PMID: 32940454

7

Quantum Chemical Analyses of BH₄^- and BH₃ OH^- Hydride Transfers to CO₂ in Aqueous Solution with Potentials of Mean Force.

Groenenboom MC, Keith JA. Groenenboom MC, et al. Among authors: keith ja. Chemphyschem. 2017 Nov 17;18(22):3148-3152. doi: 10.1002/cphc.201700608. Epub 2017 Aug 10. Chemphyschem. 2017. PMID: 28766822

8

Explicitly Unraveling the Roles of Counterions, Solvent Molecules, and Electron Correlation in Solution Phase Reaction Pathways.

Groenenboom MC, Keith JA. Groenenboom MC, et al. Among authors: keith ja. J Phys Chem B. 2016 Oct 20;120(41):10797-10807. doi: 10.1021/acs.jpcb.6b07606. Epub 2016 Oct 6. J Phys Chem B. 2016. PMID: 27662237

9

Computational predictions of metal-macrocycle stability constants require accurate treatments of local solvent and pH effects.

Gentry BM , Choi TH , Belfield WS , Keith JA . Gentry BM , et al. Among authors: keith ja. Phys Chem Chem Phys. 2021 Apr 22;23(15):9189-9197. doi: 10.1039/d1cp00611h. Phys Chem Chem Phys. 2021. PMID: 33885118

10

Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms.

Maldonado AM, Hagiwara S, Choi TH, Eckert F, Schwarz K, Sundararaman R, Otani M, Keith JA. Maldonado AM, et al. Among authors: keith ja. J Phys Chem A. 2021 Jan 14;125(1):154-164. doi: 10.1021/acs.jpca.0c08961. Epub 2021 Jan 4. J Phys Chem A. 2021. PMID: 33393781

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