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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/Carbonates/In(OH)3-m-ZrO2/high-coverage In(OH)₃-m-ZrO₂-i06a_1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1977.20801590; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/In(OH)3-m-HfO2 In(OH)₃-m-HfO₂-r0304b | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1984.30654135; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/In(OH)3-MO2-slabs/In(OH)3-HfO2/Subsurface In(OH)₃-t-HfO₂-vac-s7 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -504.73143882; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/In(OH)3-MO2-slabs/In(OH)3-ZrO2/Surface In(OH)₃-t-ZrO₂-vac-s7 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -480.90877064; eV | |||
 | 2-Dec-2025 | /Ab-inito-thermodynamics/In(OH)3-m-ZrO2 InHₓOᵧ(OH)₃₋ₓ₋ᵧ-m-ZrO₂-10 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1833.37003759; eV | |||
 | 2-Dec-2025 | /Band-gap-characterization/PBE m-HfO₂-bulk | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -122.06782184; eV | |||
 | 2-Dec-2025 | /Ab-inito-molecular-dynamics/In(OH)3-t-ZrO2/In(OH)3-t-ZrO2-vac In(OH)₃-t-ZrO₂-vac-part4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Ab-Initio Molecular Dynamics | DFT | - | -1832.03084741; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-t-ZrO2/low-coverage In(OH)₃-t-ZrO₂-i06a | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1893.62791131; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-t-ZrO2/low-coverage In(OH)₃-t-ZrO₂-i09_8 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1886.51158682; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/In(OH)3-m-HfO2 In(OH)₃-m-HfO₂-i05 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1993.73739444; eV |
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- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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