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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/MO2-bulks/HfO2 m-HfO₂-vac-bulk-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -965.24629462; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/MO2-bulks/HfO2 m-HfO₂-vac-bulk-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -965.11438352; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/MO2-bulks/ZrO2 m-ZrO₂-vac-bulk-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -909.96615062; eV | |||
| 28-Aug-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 | |||
| 28-Aug-2025 | /Oxygen-vacancies/MO2-bulks/ZrO2 c-ZrO₂-vac-bulk | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -903.62087424; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/MO2-bulks/ZrO2 t-ZrO₂-vac-bulk | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -677.28870627; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/MO2-bulks/HfO2 c-HfO₂-vac-bulk | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -956.91923903; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/In@MO2-slabs/In@HfO2/Subsurface In@m-HfO₂-vac-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -458.39709139; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/In@MO2-slabs/In@HfO2/Subsurface In@m-HfO₂-vac-s3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -458.60755438; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/In@MO2-slabs/In@HfO2/Subsurface In@m-HfO₂-vac-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -458.52414246; eV |
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- 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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