McIsaac A - Search Results

1

What can density functional theory tell us about artificial catalytic water splitting?

Mavros MG, Tsuchimochi T, Kowalczyk T, McIsaac A, Wang LP, Voorhis TV. Mavros MG, et al. Among authors: mcisaac a. Inorg Chem. 2014 Jul 7;53(13):6386-97. doi: 10.1021/ic5002557. Epub 2014 Apr 2. Inorg Chem. 2014. PMID: 24694041

2

Understanding Trap States in InP and GaP Quantum Dots through Density Functional Theory.

Alexander E, Kick M, McIsaac AR, Van Voorhis T. Alexander E, et al. Among authors: mcisaac ar. Nano Lett. 2024 Jun 6. doi: 10.1021/acs.nanolett.4c01107. Online ahead of print. Nano Lett. 2024. PMID: 38843032

3

It Is a Trap!: The Effect of Self-Healing of Surface Defects on the Excited States of CdSe Nanocrystals.

McIsaac AR, Goldzak T, Van Voorhis T. McIsaac AR, et al. J Phys Chem Lett. 2023 Feb 9;14(5):1174-1181. doi: 10.1021/acs.jpclett.2c03317. Epub 2023 Jan 30. J Phys Chem Lett. 2023. PMID: 36715489

4

The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory.

Rossomme E, Cunha LA, Li W, Chen K, McIsaac AR, Head-Gordon T, Head-Gordon M. Rossomme E, et al. Among authors: mcisaac ar. J Chem Theory Comput. 2023 May 23;19(10):2827-2841. doi: 10.1021/acs.jctc.3c00089. Epub 2023 May 8. J Chem Theory Comput. 2023. PMID: 37156013

5

An optimized twist angle to find the twist-averaged correlation energy applied to the uniform electron gas.

Mihm TN, McIsaac AR, Shepherd JJ. Mihm TN, et al. Among authors: mcisaac ar. J Chem Phys. 2019 May 21;150(19):191101. doi: 10.1063/1.5091445. J Chem Phys. 2019. PMID: 31117769

6

Resolving the Triexciton Recombination Pathway in CdSe/CdS Nanocrystals through State-Specific Correlation Measurements.

Shulenberger KE, Coppieters 't Wallant SC, Klein MD, McIsaac AR, Goldzak T, Berkinsky DB, Utzat H, Barotov U, Van Voorhis T, Bawendi MG. Shulenberger KE, et al. Among authors: mcisaac ar. Nano Lett. 2021 Sep 22;21(18):7457-7464. doi: 10.1021/acs.nanolett.0c05109. Epub 2021 Sep 13. Nano Lett. 2021. PMID: 34516138

7

Colloidal CdSe nanocrystals are inherently defective.

Goldzak T, McIsaac AR, Van Voorhis T. Goldzak T, et al. Among authors: mcisaac ar. Nat Commun. 2021 Feb 9;12(1):890. doi: 10.1038/s41467-021-21153-z. Nat Commun. 2021. PMID: 33563985 Free PMC article.

8

Ligand non-innocence and strong correlation in manganese superoxide dismutase mimics.

McIsaac AR, Mazziotti DA. McIsaac AR, et al. Phys Chem Chem Phys. 2017 Feb 8;19(6):4656-4660. doi: 10.1039/c6cp07563k. Phys Chem Chem Phys. 2017. PMID: 28124686

9

Robust, chiral, and porous BINAP-based metal-organic frameworks for highly enantioselective cyclization reactions.

Sawano T, Thacker NC, Lin Z, McIsaac AR, Lin W. Sawano T, et al. J Am Chem Soc. 2015 Sep 30;137(38):12241-8. doi: 10.1021/jacs.5b09225. Epub 2015 Sep 15. J Am Chem Soc. 2015. PMID: 26335305

10

Lead Halide Perovskite Nanocrystals with Low Inhomogeneous Broadening and High Coherent Fraction through Dicationic Ligand Engineering.

Ginterseder M, Sun W, Shcherbakov-Wu W, McIsaac AR, Berkinsky DB, Kaplan AEK, Wang L, Krajewska C, Šverko T, Perkinson CF, Utzat H, Tisdale WA, Van Voorhis T, Bawendi MG. Ginterseder M, et al. Among authors: mcisaac ar. Nano Lett. 2023 Feb 22;23(4):1128-1134. doi: 10.1021/acs.nanolett.2c03354. Epub 2023 Feb 13. Nano Lett. 2023. PMID: 36780509

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