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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-HfO2 In@m-HfO₂-i06c | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -497.92739098; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@t-ZrO2 In@t-ZrO₂-i09 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -464.21974795; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In-adatom-adsorption/ZrO2 In-m-ZrO₂-s5 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -455.38391043; eV | |||
| 28-Aug-2025 | /Vacancies-characterization/DOS m-ZrO₂-DOS | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -454.18520575; eV | |||
| 28-Aug-2025 | /Bulk-supercells m-HfO₂ | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -976.49529238; eV | |||
| 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 | /Oxygen-vacancies/In(OH)3-MO2-slabs/In(OH)3-HfO2/Subsurface In(OH)₃-m-HfO₂-vac-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -506.42176692; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In-incorporation/Subsurface/HfO2 In@t-HfO₂-subsurf-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -464.04537054; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@t-ZrO2 In@t-ZrO₂-i07b | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -462.60478756; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In-adatom-adsorption/HfO2 In-m-HfO₂-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -482.52587178; 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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