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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Dec-2025 | /Vacancies-characterization/EPR-structures m-HfO₂-vac-EPR-active-HSE03 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -510.73416135; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In(OH)3-adsorption/HfO2 In(OH)₃-m-HfO₂-s6 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -517.72505576; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/MO2-slabs/ZrO2/Subsurface m-ZrOₓ-vac-s5 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -443.07324901; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/MO2-bulks/HfO2 t-HfO₂-vac-bulk | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -717.30802867; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Carbonates/In(OH)3-m-HfO2/high-coverage In(OH)₃-m-HfO₂-i04b_1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -2078.09181821; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Carbonates/In(OH)3-m-HfO2/low-coverage In(OH)₃-m-HfO₂-i07b_1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -2007.93741374; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Gibbs-free-energy-corrections/In(OH)3-m-ZrO2 In(OH)₃-m-ZrO₂-i07b_1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -1875.42383823; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-t-ZrO2/high-coverage In(OH)₃-t-ZrO₂-i07a | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1982.09473515; eV | |||
 | 2-Dec-2025 | /Vacancies-characterization/EPR-structures m-ZrO₂-vac-EPR-active-HSE03 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -483.82093892; eV | |||
 | 2-Dec-2025 | /Band-gap-characterization/HSE03 In(OH)₃-m-HfO₂-vac-slab | Ritopecki, Milica | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 12:22:38) complex | Single point | DFT | - | -2125.55656593; eV |
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- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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