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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2025 | /In-models/Slabs-In(OH)3-adsorption/HfO2 In(OH)₃-m-HfO₂-2x2-cell | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1962.16607419; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In(OH)3-adsorption/ZrO2 In(OH)₃-m-ZrO₂-s7 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -490.05975529; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In(OH)3-adsorption/HfO2 In(OH)₃-m-HfO₂-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -517.57779070; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In(OH)3-adsorption/ZrO2 In(OH)₃-m-ZrO₂-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -489.76763312; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In(OH)3-adsorption/ZrO2 In(OH)₃-m-ZrO₂-s6 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -490.28091460; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In(OH)3-adsorption/ZrO2 In(OH)₃-m-ZrO₂-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -489.99719247; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In(OH)3-adsorption/ZrO2 In(OH)₃-m-ZrO₂-s5 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -490.45456819; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In(OH)3-adsorption/ZrO2 In(OH)₃-m-ZrO₂-s3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -489.78474322; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In(OH)3-adsorption/ZrO2 In(OH)₃-m-ZrO₂-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -489.93159308; eV | |||
| 28-Aug-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 |
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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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