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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2-Dec-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 | ||||
| 2-Dec-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 | ||||
| 2-Dec-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 | ||||
| 2-Dec-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 | ||||
| 2-Dec-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 | ||||
| 2-Dec-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 | ||||
| 2-Dec-2025 | /In-models/Slabs-In-adatom-adsorption/HfO2 In-m-HfO₂-s6 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -482.48461043; eV | ||||
| 2-Dec-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 | ||||
| 2-Dec-2025 | /In-models/Slabs-In-adatom-adsorption/HfO2 In-m-HfO₂-s3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -482.77594218; eV | ||||
| 2-Dec-2025 | /In-models/Slabs-In-adatom-adsorption/ZrO2 In-m-ZrO₂-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -455.37356379; 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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