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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@MO2-slabs/In@ZrO2/Surface In@m-ZrO₂-vac-s3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -434.34298090; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-m-ZrO2/low-coverage In(OH)₃-m-ZrO₂-r07b08_1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1889.80952715; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Gibbs-free-energy-corrections/In(OH)3-t-ZrO2 In(OH)₃-t-ZrO₂-i06a | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -1878.40846162; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/In(OH)3-m-ZrO2 In(OH)₃-m-ZrO₂-i02 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1870.17475333; eV | |||
 | 2-Dec-2025 | /Ab-inito-thermodynamics/In(OH)3-m-ZrO2 InHₓOᵧ(OH)₃₋ₓ₋ᵧ-m-ZrO₂-22 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1818.04416897; eV | |||
 | 2-Dec-2025 | /Ab-inito-thermodynamics/In(OH)3-m-ZrO2 InHₓOᵧ(OH)₃₋ₓ₋ᵧ-m-ZrO₂-3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1825.48609551; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In-incorporation/Subsurface/HfO2 In@m-HfO₂-subsurf-s3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -466.26301111; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/In@MO2-slabs/In@HfO2/Surface In@m-HfO₂-vac-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -459.64214493; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/MO2-slabs/HfO2/Subsurface m-HfOₓ-vac-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -470.19300742; eV | |||
 | 2-Dec-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 |
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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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