| Density Functional Theory and Thermodynamics Modeling of Inner-Sphere Oxyanion Adsorption on the Hydroxylated α-Al2O3(001) Surface AA Tamijani, JL Bjorklund, LJ Augustine, JG Catalano, SE Mason Langmuir 36 (44), 13166-13180, 2020 | 22 | 2020 |
| Linking solid-state reduction mechanisms to size-dependent reactivity of metal oxide oxygen carriers for chemical looping combustion HA Alalwan, LJ Augustine, BG Hudson, JP Abeysinghe, EG Gillan, ... ACS applied energy materials 4 (2), 1163-1172, 2021 | 18 | 2021 |
| Adsorption of small organic acids and polyphenols on hematite surfaces: Density Functional Theory+ thermodynamics analysis LJ Augustine, AA Tamijani, JL Bjorklund, HA Al-Abadleh, SE Mason Journal of colloid and interface science 609, 469-481, 2022 | 12 | 2022 |
| Use of vibrational spectroscopy to identify the formation of neptunyl–neptunyl interactions: a paired density functional theory and Raman spectroscopy study MM Pyrch, LJ Augustine, JM Williams, SE Mason, TZ Forbes Dalton Transactions 51 (12), 4772-4785, 2022 | 12 | 2022 |
| Periodic Density Functional Theory Calculations of Uranyl Tetrachloride Compounds Engaged in Uranyl–Cation and Uranyl–Hydrogen Interactions: Electronic Structure, Vibrational … LJ Augustine, H Rajapaksha, MMF Pyrch, M Kasperski, TZ Forbes, ... Inorganic chemistry 62 (1), 372-380, 2022 | 10 | 2022 |
| Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non‐Covalent Interactions in a Uranyl Tetrahalide Model System H Rajapaksha, LJ Augustine, SE Mason, TZ Forbes Angewandte Chemie 135 (33), e202305073, 2023 | 8 | 2023 |
| First-principles characterisation and comparison of clean, hydrated, and defect α-Al2O3 and α-Fe2O3 (110) surfaces A Abbaspour Tamijani, LJ Augustine, JL Bjorklund, JG Catalano, ... Molecular simulation 48 (3), 247-263, 2022 | 4 | 2022 |
| Density Functional Theory Guided Investigation of Ligand‐Induced Neptunyl‐Neptunyl Interactions LJ Augustine, MMF Pyrch, DV Kravchuk, JM Williams, SE Mason, ... European journal of inorganic chemistry 26 (14), e202200693, 2023 | 3 | 2023 |
| Influencing Bonding Interactions of the Neptunyl (V, VI) Cations with Electron-Donating and-Withdrawing Groups LJ Augustine, JM Kasper, TZ Forbes, SE Mason, ER Batista, P Yang Inorganic chemistry 62 (15), 6055-6064, 2023 | 3 | 2023 |
| Insights into the Mechanism of Neptunium Oxidation to the Heptavalent State DV Kravchuk, LJ Augustine, H Rajapaksha, GC Benthin, ER Batista, ... Chemistry–A European Journal, e202304049, 2024 | | 2024 |
| Cover Picture: Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non‐Covalent Interactions in a Uranyl Tetrahalide Model … H Rajapaksha, LJ Augustine, SE Mason, TZ Forbes Angewandte Chemie International Edition 62 (33), e202308130, 2023 | | 2023 |
| Titelbild: Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non‐Covalent Interactions in a Uranyl Tetrahalide Model System … H Rajapaksha, LJ Augustine, SE Mason, TZ Forbes Angewandte Chemie 135 (33), e202308130, 2023 | | 2023 |
| First Principles Insights Into Material and Molecular Properties: Environmental and Actinide Chemistry Applications LJ Augustine The University of Iowa, 2023 | | 2023 |
