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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/In(OH)3-m-ZrO2 In(OH)₃-m-ZrO₂-i01 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1845.99286227; eV | |||
| 2-Dec-2025 | /Reaction-paths/Incorporated-In/In@m-ZrO2 In@m-ZrO₂-i07b_2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -463.76189434; eV | |||
| 2-Dec-2025 | /Oxygen-vacancies/MO2-slabs/ZrO2/Subsurface m-ZrOₓ-vac-s5 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -443.07324901; eV | |||
| 2-Dec-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 | |||
| 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Carbonates/In(OH)3-t-ZrO2/high-coverage In(OH)₃-t-ZrO₂-r04c05 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1972.09878741; eV | |||
| 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Gibbs-free-energy-corrections/In(OH)3-m-HfO2 In(OH)₃-m-HfO₂-r0809_1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -1986.42715907; eV | |||
| 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Carbonates/In(OH)3-m-ZrO2/high-coverage In(OH)₃-m-ZrO₂-i03 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1969.33587899; eV | |||
| 2-Dec-2025 | /Oxygen-vacancies/In(OH)3-MO2-slabs/In(OH)3-ZrO2/Surface In(OH)₃-m-ZrO₂-vac-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -479.36365097; eV | |||
| 2-Dec-2025 | /Ga-models/Oxygen-vacancies/Ga@MO2-slabs/Ga@HfO2/Subsurface Ga@m-HfO₂-vac-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -459.09598105; eV | |||
| 2-Dec-2025 | /Band-gap-characterization/PBE In(OH)₃-t-ZrO₂-vac-slab | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1839.97964300; 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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