Keith JA - Search Results

1

Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states.

Eikey EA, Maldonado AM, Griego CD, von Rudorff GF, Keith JA. Eikey EA, et al. Among authors: keith ja. J Chem Phys. 2022 Feb 14;156(6):064106. doi: 10.1063/5.0079483. J Chem Phys. 2022. PMID: 35168341

2

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

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

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

5

Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen.

Eikey EA, Maldonado AM, Griego CD, von Rudorff GF, Keith JA. Eikey EA, et al. Among authors: keith ja. J Chem Phys. 2022 May 28;156(20):204111. doi: 10.1063/5.0079487. J Chem Phys. 2022. PMID: 35649833

6

Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons.

Oyeyemi VB, Krisiloff DB, Keith JA, Libisch F, Pavone M, Carter EA. Oyeyemi VB, et al. Among authors: keith ja. J Chem Phys. 2014 Jan 28;140(4):044317. doi: 10.1063/1.4862159. J Chem Phys. 2014. PMID: 25669533

7

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

8

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.

9

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

10

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

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