Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2025 | /Vacancies-characterization/DOS m-HfO₂-DOS | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -481.42714346; 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 | /Bulk-supercells c-HfO₂ | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -967.91772333; eV | |||
| 28-Aug-2025 | /Bulk-supercells t-HfO₂ | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -728.22958326; eV | |||
| 28-Aug-2025 | /Bulk-supercells t-ZrO₂ | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -687.85392921; eV | |||
| 28-Aug-2025 | /Bulk-supercells c-ZrO₂ | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -914.25075791; eV | |||
| 28-Aug-2025 | /Bulk-supercells m-ZrO₂ | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -920.61744686; eV | |||
| 28-Aug-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 | |||
| 28-Aug-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 |
Results 92891-92900 of 93762 (Search time: 0.065 seconds).
Discover
Subject
- 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
- next >