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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-May-2024 | /CO3_radical Au111-CO3rad_fix | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -599.25834212; eV | |||
 | 30-May-2024 | /CO3_radical Au100-CO3rad_fix | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -527.92666413; eV | |||
 | 30-May-2024 | /CO2_react Au100-HCHO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-ZrO2 In@m-ZrO₂-i06c | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -472.41314979; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@t-ZrO2 In@t-ZrO₂-i08a | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -464.81431618; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-ZrO2 In@m-ZrO₂-i04a | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -465.86364503; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In-adatom-adsorption/HfO2 In-m-HfO₂-s7 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -482.46956492; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In-adatom-adsorption/ZrO2 In-m-ZrO₂-s7 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -455.33442684; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/MO2-slabs/ZrO2/Surface m-ZrOₓ-vac-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -443.18058862; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/InMOx-bulks/InHfOx t-InHfOₓ-vac-bulk-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -705.21841554; eV |
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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
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