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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2025 | /References Zr-bulk | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -17.04792722; eV | |||
| 28-Aug-2025 | /References Hf-bulk | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -19.85665714; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In-incorporation/Subsurface/ZrO2 In@m-ZrO₂-subsurf-s3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -440.68955503; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In-incorporation/Subsurface/ZrO2 In@m-ZrO₂-subsurf-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -440.72922316; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In-incorporation/Subsurface/ZrO2 In@m-ZrO₂-subsurf-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -440.79251406; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In-incorporation/Subsurface/ZrO2 In@t-ZrO₂-subsurf-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -439.28029682; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In-incorporation/Subsurface/ZrO2 In@m-ZrO₂-subsurf-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -440.63988493; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In-incorporation/Subsurface/ZrO2 In@t-ZrO₂-subsurf-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -439.25422250; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In-incorporation/Surface/ZrO2 In@t-ZrO₂-surf-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -439.42870547; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In-adatom-adsorption/HfO2 In-m-HfO₂-s7 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -482.46956492; 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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