De Souza RA - Search Results

1

A Single Model for the Thermodynamics and Kinetics of Metal Exsolution from Perovskite Oxides.

Bonkowski A, Wolf MJ, Wu J, Parker SC, Klein A, De Souza RA. Bonkowski A, et al. Among authors: de souza ra. J Am Chem Soc. 2024 Aug 21;146(33):23012-23021. doi: 10.1021/jacs.4c03412. Epub 2024 Aug 8. J Am Chem Soc. 2024. PMID: 39116036 Free PMC article.

2

The usefulness of molecular-dynamics simulations in clarifying the activation enthalpy of oxygen-vacancy migration in the perovskite oxide BaTiO₃.

Kaub J, Kler J, Parker SC, De Souza RA. Kaub J, et al. Among authors: de souza ra. Phys Chem Chem Phys. 2020 Mar 11;22(10):5413-5417. doi: 10.1039/c9cp06838d. Phys Chem Chem Phys. 2020. PMID: 32104813

3

Caution! Static Supercell Calculations of Defect Migration in Higher Symmetry ABX₃ Perovskite Halides May Be Unreliable: A Case Study of Methylammonium Lead Iodide.

De Souza RA, Kemp D, Wolf MJ, Ramadan AHH. De Souza RA, et al. J Phys Chem Lett. 2022 Dec 15;13(49):11363-11368. doi: 10.1021/acs.jpclett.2c02984. Epub 2022 Dec 1. J Phys Chem Lett. 2022. PMID: 36454641

4

Surface potentials of acceptor- and donor-doped CeO₂ thin films and their relation to oxygen surface exchange.

Wardenga HF, Schuldt KNS, Waldow S, De Souza RA, Klein A. Wardenga HF, et al. Among authors: de souza ra. Phys Chem Chem Phys. 2022 Jan 4;24(2):1072-1080. doi: 10.1039/d1cp03776e. Phys Chem Chem Phys. 2022. PMID: 34927638

5

A general expression for the statistical error in a diffusion coefficient obtained from a solid-state molecular-dynamics simulation.

Usler AL, Kemp D, Bonkowski A, De Souza RA. Usler AL, et al. Among authors: de souza ra. J Comput Chem. 2023 May 30;44(14):1347-1359. doi: 10.1002/jcc.27090. Epub 2023 Feb 22. J Comput Chem. 2023. PMID: 36811192

6

A Space-Charge Treatment of the Increased Concentration of Reactive Species at the Surface of a Ceria Solid Solution.

Zurhelle AF, Tong X, Klein A, Mebane DS, De Souza RA. Zurhelle AF, et al. Among authors: de souza ra. Angew Chem Int Ed Engl. 2017 Nov 13;56(46):14516-14520. doi: 10.1002/anie.201708118. Epub 2017 Oct 12. Angew Chem Int Ed Engl. 2017. PMID: 28922530

7

Oxygen Surface Exchange and Tracer Diffusion in Differently Oriented Thin Films of Gd-Doped CeO₂.

Waldow SP, Statham BJ, Wardenga HF, Weirich TE, Klein A, De Souza RA. Waldow SP, et al. Among authors: de souza ra. ACS Appl Mater Interfaces. 2020 Aug 12;12(32):36768-36777. doi: 10.1021/acsami.0c09605. Epub 2020 Jul 30. ACS Appl Mater Interfaces. 2020. PMID: 32668162

8

One Stone, Two Birds: Using High Electric Fields to Enhance the Mobility and the Concentration of Point Defects in Ion-Conducting Solids.

Kemp D, De Souza RA. Kemp D, et al. Among authors: de souza ra. J Am Chem Soc. 2024 Feb 21;146(7):4783-4794. doi: 10.1021/jacs.3c12843. Epub 2024 Feb 12. J Am Chem Soc. 2024. PMID: 38344804 Free PMC article.

9

Iodide-ion conduction in methylammonium lead iodide perovskite: some extraordinary aspects.

De Souza RA, Barboni D. De Souza RA, et al. Chem Commun (Camb). 2019 Jan 25;55(8):1108-1111. doi: 10.1039/c8cc09236b. Epub 2019 Jan 9. Chem Commun (Camb). 2019. PMID: 30623964

10

A universal empirical expression for the isotope surface exchange coefficients (k*) of acceptor-doped perovskite and fluorite oxides.

De Souza RA. De Souza RA. Phys Chem Chem Phys. 2006 Feb 21;8(7):890-7. doi: 10.1039/b511702j. Epub 2006 Jan 13. Phys Chem Chem Phys. 2006. PMID: 16482332

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