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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Dec-2025 | /Oxygen-vacancies/In(OH)3-MO2-slabs/In(OH)3-HfO2/Surface In(OH)₃-m-HfO₂-vac-s8 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -506.63786034; eV | |||
| 2-Dec-2025 | /In-models/Slabs-In(OH)3-adsorption/HfO2 In(OH)₃-m-HfO₂-s7 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -517.47599536; eV | |||
| 2-Dec-2025 | /Oxygen-vacancies/In@MO2-slabs/In@ZrO2/Surface In@m-ZrO₂-vac-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -434.04483659; eV | |||
| 2-Dec-2025 | /Band-gap-characterization/HSE03 m-InZrOₓ-vac-bulk | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -982.75564215; eV | |||
| 2-Dec-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 | |||
| 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Gibbs-free-energy-corrections/In(OH)3-m-HfO2 In(OH)₃-m-HfO₂-i06a_2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -1993.49776545; eV | |||
| 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Gibbs-free-energy-corrections/In(OH)3-m-ZrO2 In(OH)₃-m-ZrO₂-i14a_1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -1861.30392220; eV | |||
| 2-Dec-2025 | /Oxygen-vacancies/In(OH)3-MO2-slabs/In(OH)3-ZrO2/Surface In(OH)₃-t-ZrO₂-vac-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -477.66382894; eV | |||
| 2-Dec-2025 | /Band-gap-characterization/HSE03 In(OH)₃-m-ZrO₂-vac-slab | Ritopecki, Milica | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 12:22:38) complex | Single point | DFT | - | -2015.53601882; eV | |||
| 2-Dec-2025 | /Reaction-paths/Incorporated-In/In@m-ZrO2 In@m-ZrO₂-r0506a | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -471.40119148; 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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