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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2025 | /Oxygen-vacancies/InMOx-bulks/InHfOx m-InHfOₓ-vac-bulk-s3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -953.55475596; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/InMOx-bulks/InHfOx m-InHfOₓ-vac-bulk-s5 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -952.75318558; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/InMOx-bulks/InHfOx m-InHfOₓ-vac-bulk-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -952.88805280; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/InMOx-bulks/InHfOx m-InHfOₓ-vac-bulk-s6 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -953.16251828; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/InMOx-bulks/InHfOx t-InHfOₓ-vac-bulk-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -705.94496555; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/MO2-slabs/ZrO2/Subsurface m-ZrOₓ-vac-s8 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -443.06378413; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/MO2-slabs/ZrO2/Surface m-ZrOₓ-vac-s8 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -443.28671485; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/MO2-slabs/ZrO2/Surface m-ZrOₓ-vac-s7 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -443.42479019; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/MO2-slabs/ZrO2/Surface m-ZrOₓ-vac-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -443.18216906; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/MO2-slabs/ZrO2/Surface m-ZrOₓ-vac-s3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -443.08520468; eV |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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