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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2025 | /In-models/Slabs-In-incorporation/Surface/ZrO2 In@m-ZrO₂-surf-s3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -441.17772777; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/InMOx-bulks/InHfOx m-InHfOₓ-vac-bulk-s8 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -952.66153774; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/InMOx-bulks/InZrOx m-InZrOₓ-vac-bulk-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -899.46259450; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/InMOx-bulks/InZrOx t-InZrOₓ-vac-bulk-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -666.69575710; eV | |||
| 28-Aug-2025 | /Slabs m-ZrO₂(-111) | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -454.16990295; eV | |||
| 28-Aug-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/In(OH)3-m-HfO2 In(OH)₃-m-HfO₂-i13b_1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1985.41970835; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/In(OH)3-MO2-slabs/In(OH)3-ZrO2/Surface In(OH)₃-t-ZrO₂-vac-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -481.91574706; eV | |||
| 28-Aug-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/In(OH)3-t-ZrO2 In(OH)₃-t-ZrO₂-i12 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1869.42742917; eV | |||
| 28-Aug-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/In(OH)3-m-HfO2 In(OH)₃-m-HfO₂-i02 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1979.42497958; eV | |||
| 28-Aug-2025 | /Oxygen-vacancies/In@MO2-slabs/In@HfO2/Subsurface In@m-HfO2-vac-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -458.49558958; 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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