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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/Hydroxyls/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 | - | -2003.74135480; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-m-HfO2/high-coverage 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 | - | -2104.84205433; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Carbonates/In(OH)3-m-HfO2/high-coverage In(OH)₃-m-HfO₂-i09b | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -2079.65402678; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Carbonates/In(OH)3-m-ZrO2/low-coverage In(OH)₃-m-ZrO₂-i04a | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1900.53887555; eV | |||
 | 2-Dec-2025 | /Ga-models/Oxygen-vacancies/Ga(OH)3-MO2-slabs/Ga(OH)3-HfO2/Surface Ga(OH)₃-m-HfO₂-vac-s7 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -508.19997417; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Incorporated-In/In@m-HfO2 In@m-HfO₂-i04b | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -489.12126643; eV | |||
 | 2-Dec-2025 | /Band-gap-characterization/PBE m-InZrOₓ-vac-bulk | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -899.83498013; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-m-HfO2/low-coverage In(OH)₃-m-HfO₂-i04b_1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -2000.14417773; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/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 | - | -1996.10111310; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Carbonates/In(OH)3-m-ZrO2/low-coverage 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 | - | -1893.29223552; 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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