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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/HfO2 In@m-HfO₂-subsurf-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -466.29341835; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In-incorporation/Subsurface/HfO2 In@m-HfO₂-subsurf-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -466.38582792; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In-incorporation/Subsurface/HfO2 In@m-HfO₂-subsurf-s3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -466.26301111; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In-incorporation/Subsurface/HfO2 In@t-HfO₂-subsurf-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -464.21319449; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In-incorporation/Surface/HfO2 In@m-HfO₂-surf-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -466.65750461; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In-incorporation/Surface/HfO2 In@t-HfO₂-surf-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -464.69447114; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In-incorporation/Surface/HfO2 In@t-HfO₂-surf-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -464.50534572; eV | |||
 | 2-Dec-2025 | /In-models/Bulks-In-incorporation/ZrO2 m-InZrOₓ | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -907.08705193; eV | |||
 | 2-Dec-2025 | /In-models/Bulks-In-incorporation/ZrO2 t-InZrOₓ | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -674.08403916; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/InMOx-bulks/InHfOx m-InHfOₓ-vac-bulk-s5 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -952.75318558; 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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