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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-t-ZrO2/high-coverage In(OH)₃-t-ZrO₂-i04a | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1990.94027434; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-t-ZrO2/high-coverage In(OH)₃-t-ZrO₂-i05 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1998.33356888; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-t-ZrO2/high-coverage In(OH)₃-t-ZrO₂-i03 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1989.23602211; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-t-ZrO2/high-coverage In(OH)₃-t-ZrO₂-i02 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1982.72628710; eV | |||
 | 2-Dec-2025 | /Ga-models/Slabs-Ga-incorporation/Subsurface/HfO2 Ga@m-HfO₂-subsurf-s3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -466.83548949; eV | |||
 | 2-Dec-2025 | /Ga-models/Slabs-Ga(OH)3-adsorption/HfO2 Ga(OH)₃-m-HfO₂-s7 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -518.46260745; eV | |||
 | 2-Dec-2025 | /Ga-models/Slabs-Ga(OH)3-adsorption/HfO2 Ga(OH)₃-m-HfO₂-s5 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -519.20842836; eV | |||
 | 2-Dec-2025 | /Ga-models/Slabs-Ga-incorporation/Subsurface/HfO2 Ga@m-HfO₂-subsurf-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -466.91830582; eV | |||
 | 2-Dec-2025 | /Ga-models/Slabs-Ga(OH)3-adsorption/HfO2 Ga(OH)₃-m-HfO₂-s6 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -518.82599382; eV | |||
 | 2-Dec-2025 | /Ga-models/Slabs-Ga(OH)3-adsorption/HfO2 Ga(OH)₃-m-HfO₂-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -518.54314765; eV |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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