Výsledky vyhledávání - "Augustine LJ"

Akademický článek

Insights into the Mechanism of Neptunium Oxidation to the Heptavalent State.

Autor: Kravchuk DV; Department of Chemistry, University of Iowa, Iowa City, Iowa, 52242, United States., Augustine LJ; Department of Chemistry, University of Iowa, Iowa City, Iowa, 52242, United States.; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico, 87545, United States., Rajapaksha H; Department of Chemistry, University of Iowa, Iowa City, Iowa, 52242, United States., Benthin GC; Department of Chemistry, University of Iowa, Iowa City, Iowa, 52242, United States., Batista ER; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico, 87545, United States., Yang P; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico, 87545, United States., Forbes TZ; Department of Chemistry, University of Iowa, Iowa City, Iowa, 52242, United States.

Publikováno v: Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2024 Apr 22; Vol. 30 (23), pp. e202304049. Date of Electronic Publication: 2024 Mar 12.

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Akademický článek

Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non-Covalent Interactions in a Uranyl Tetrahalide Model System.

Autor: Rajapaksha H; The University of Iowa, Chemistry, 230 N Madison St, United States, 52240, Iowa city, UNITED STATES., Mason SE; Brookhaven National Laboratory, Center for Funtional Nanomaterials, UNITED STATES., Augustine LJ; The University of Iowa, Chemistry, UNITED STATES., Forbes T; University of Iowa, Department of Chemistry, Chemistry Building W374, 52242, Iowa City, UNITED STATES.

Publikováno v: Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2023 May 13, pp. e202305073. Date of Electronic Publication: 2023 May 13.

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Akademický článek

Influencing Bonding Interactions of the Neptunyl (V, VI) Cations with Electron-Donating and -Withdrawing Groups.

Autor: Augustine LJ; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.; Department of Chemistry, University of Iowa, Iowa City, Iowa 52245, United States., Kasper JM; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Forbes TZ; Department of Chemistry, University of Iowa, Iowa City, Iowa 52245, United States., Mason SE; Department of Chemistry, University of Iowa, Iowa City, Iowa 52245, United States., Batista ER; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Yang P; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.

Publikováno v: Inorganic chemistry [Inorg Chem] 2023 Apr 17; Vol. 62 (15), pp. 6055-6064. Date of Electronic Publication: 2023 Mar 31.

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Akademický článek

Periodic Density Functional Theory Calculations of Uranyl Tetrachloride Compounds Engaged in Uranyl-Cation and Uranyl-Hydrogen Interactions: Electronic Structure, Vibrational, and Thermodynamic Analyses.

Autor: Augustine LJ; Department of Chemistry, University of Iowa, Iowa City, Iowa52242, United States., Rajapaksha H; Department of Chemistry, University of Iowa, Iowa City, Iowa52242, United States., Pyrch MMF; Department of Chemistry, University of Iowa, Iowa City, Iowa52242, United States., Kasperski M; Department of Chemistry, University of Iowa, Iowa City, Iowa52242, United States., Forbes TZ; Department of Chemistry, University of Iowa, Iowa City, Iowa52242, United States., Mason SE; Department of Chemistry, University of Iowa, Iowa City, Iowa52242, United States.

Publikováno v: Inorganic chemistry [Inorg Chem] 2023 Jan 09; Vol. 62 (1), pp. 372-380. Date of Electronic Publication: 2022 Dec 20.

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Akademický článek

Use of vibrational spectroscopy to identify the formation of neptunyl-neptunyl interactions: a paired density functional theory and Raman spectroscopy study.

Autor: Pyrch MM; Department of Chemistry, University of Iowa, Iowa City, IA 52242, USA. tori-forbes@uiowa.edu., Augustine LJ; Department of Chemistry, University of Iowa, Iowa City, IA 52242, USA. tori-forbes@uiowa.edu., Williams JM; Department of Chemistry, University of Iowa, Iowa City, IA 52242, USA. tori-forbes@uiowa.edu., Mason SE; Department of Chemistry, University of Iowa, Iowa City, IA 52242, USA. tori-forbes@uiowa.edu., Forbes TZ; Department of Chemistry, University of Iowa, Iowa City, IA 52242, USA. tori-forbes@uiowa.edu.

Publikováno v: Dalton transactions (Cambridge, England : 2003) [Dalton Trans] 2022 Mar 22; Vol. 51 (12), pp. 4772-4785. Date of Electronic Publication: 2022 Mar 22.

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Akademický článek

Adsorption of small organic acids and polyphenols on hematite surfaces: Density Functional Theory + thermodynamics analysis.

Autor: Augustine LJ; University of Iowa, Department of Chemistry, Iowa City, IA 52242, USA. Electronic address: logan-augustine@uiowa.edu., Abbaspour Tamijani A; University of Iowa, Department of Chemistry, Iowa City, IA 52242, USA. Electronic address: ali-abbaspourtamijani@uiowa.edu., Bjorklund JL; University of Iowa, Department of Chemistry, Iowa City, IA 52242, USA. Electronic address: jennifer-bjorklund@uiowa.edu., Al-Abadleh HA; Wilfrid Laurier University, Department of Chemistry and Biochemistry, Waterloo, Ontario N2L 3C5, Canada. Electronic address: halabadleh@wlu.edu., Mason SE; University of Iowa, Department of Chemistry, Iowa City, IA 52242, USA. Electronic address: sara-mason@uiowa.edu.

Publikováno v: Journal of colloid and interface science [J Colloid Interface Sci] 2022 Mar; Vol. 609, pp. 469-481. Date of Electronic Publication: 2021 Nov 18.

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Akademický článek

Density Functional Theory and Thermodynamics Modeling of Inner-Sphere Oxyanion Adsorption on the Hydroxylated α-Al 2 O 3 (001) Surface.

Autor: Tamijani AA; Department of Chemistry, University of Iowa, Iowa City, Iowa 52245, United States., Bjorklund JL; Department of Chemistry, University of Iowa, Iowa City, Iowa 52245, United States., Augustine LJ; Department of Chemistry, University of Iowa, Iowa City, Iowa 52245, United States., Catalano JG; Department of Earth and Planetary Sciences, Washington University, St. Louis, Missouri 63130, United States., Mason SE; Department of Chemistry, University of Iowa, Iowa City, Iowa 52245, United States.

Publikováno v: Langmuir : the ACS journal of surfaces and colloids [Langmuir] 2020 Nov 10; Vol. 36 (44), pp. 13166-13180. Date of Electronic Publication: 2020 Oct 20.

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