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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-adatom-adsorption/HfO2 In-t-HfO₂-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -480.00298744; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In(OH)3-adsorption/HfO2 In(OH)₃-t-HfO₂-2x2-cell | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1953.75127674; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In(OH)3-adsorption/ZrO2 In(OH)₃-t-ZrO₂-2x2-cell | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1846.44262009; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In(OH)3-adsorption/ZrO2 In(OH)₃-t-ZrO₂-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -488.11164461; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In(OH)3-adsorption/ZrO2 In(OH)₃-t-ZrO₂-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -488.83758906; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In(OH)3-adsorption/ZrO2 In(OH)₃-t-ZrO₂-s3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -487.70064687; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In(OH)3-adsorption/ZrO2 In(OH)₃-t-ZrO₂-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -487.89071361; eV | |||
 | 2-Dec-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 | |||
 | 2-Dec-2025 | /Oxygen-vacancies/MO2-bulks/ZrO2 m-ZrO₂-vac-bulk-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -909.83551772; eV | |||
 | 2-Dec-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 |
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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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