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 | /Reaction-paths/Incorporated-In/In@m-ZrO2 In@m-ZrO₂-i12 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -463.36174110; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-ZrO2 In@m-ZrO₂-i09 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -465.54312147; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In(OH)3-adsorption/Dimers 2In(OH)₃-m-HfO₂ | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1996.76989545; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In(OH)3-adsorption/Dimers 2In(OH)₃-m-ZrO₂ | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1887.65885247; eV | |||
| 28-Aug-2025 | /References m-ZrO₂-bulk | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -115.07736175; 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 | /References c-ZrO₂-bulk | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -114.28031688; eV | |||
| 28-Aug-2025 | /References H₂O | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -14.21752765; eV | |||
| 28-Aug-2025 | /References H₂ | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -6.77027191; eV | |||
| 28-Aug-2025 | /References O₂ | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -9.85530763; eV |
Results 93391-93400 of 93762 (Search time: 0.054 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 >