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 | /Oxygen-vacancies/InMOx-bulks/InZrOx m-InZrOₓ-vac-bulk-s8 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -899.04054222; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In-adatom-adsorption/HfO2 In-m-HfO₂-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -482.61713553; eV | |||
| 28-Aug-2025 | /References t-ZrO₂-bulk | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -57.32080393; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In-incorporation/Subsurface/ZrO2 In@m-ZrO₂-subsurf-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -440.72922316; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In(OH)3-adsorption/ZrO2 In(OH)₃-m-ZrO₂-s7 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -490.05975529; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-ZrO2 In@m-ZrO₂-i04c | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -472.35193273; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/InMOx-bulks/InZrOx m-InZrOₓ-vac-bulk-s6 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -899.74681951; 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 | |||
| 28-Aug-2025 | /Oxygen-vacancies/MO2-slabs/ZrO2/Surface m-ZrOₓ-vac-s8 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -443.28671485; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/MO2-bulks/HfO2 c-HfO₂-vac-bulk | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -956.91923903; eV |
Results 92661-92670 of 93762 (Search time: 0.055 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 >