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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Dec-2025 | /Oxygen-vacancies/MO2-slabs/HfO2/Subsurface m-HfOₓ-vac-s7 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -470.10895916; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/MO2-slabs/HfO2/Subsurface m-HfOₓ-vac-s5 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -469.95474737; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/MO2-slabs/HfO2/Subsurface m-HfOₓ-vac-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -469.92777355; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/MO2-slabs/HfO2/Subsurface m-HfOₓ-vac-s3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -470.15846263; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/MO2-slabs/HfO2/Subsurface m-HfOₓ-vac-s6 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -470.11612756; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/MO2-slabs/HfO2/Subsurface m-HfOₓ-vac-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -470.31251038; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/MO2-slabs/HfO2/Subsurface m-HfOₓ-vac-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -470.19300742; eV | |||
 | 2-Dec-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 | |||
 | 2-Dec-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 | |||
 | 2-Dec-2025 | /Reaction-paths/Incorporated-In/In@t-ZrO2 In@t-ZrO₂-i12_4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -463.44490564; eV |
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- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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