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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/Gibbs-free-energy-corrections/In(OH)3-m-ZrO2 In(OH)₃-m-ZrO₂-i14a_1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -1861.30392220; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/In(OH)3-t-ZrO2 In(OH)₃-t-ZrO₂-r0506a | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1878.48936918; eV | |||
 | 2-Dec-2025 | /Ab-inito-thermodynamics/In(OH)3-m-HfO2 InHₓOᵧ(OH)₃₋ₓ₋ᵧ-m-HfO₂-13 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1950.67719725; eV | |||
 | 2-Dec-2025 | /Ab-inito-thermodynamics/In(OH)3-m-ZrO2 InHₓOᵧ(OH)₃₋ₓ₋ᵧ-m-ZrO₂-1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1837.14507751; eV | |||
 | 2-Dec-2025 | /Zn-models/Slabs-Zn-incorporation/Surface/HfO2 Zn@m-HfO₂-surf-s3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -463.52930108; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In-incorporation/Subsurface/ZrO2 In@m-ZrO₂-subsurf-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -440.63988493; eV | |||
 | 2-Dec-2025 | /Zn-models/Slabs-Zn(OH)2-adsorption/HfO2 Zn(OH)₂-m-HfO₂-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -504.84616351; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-t-ZrO2/low-coverage In(OH)₃-t-ZrO₂-r04a04c | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1893.04363269; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Carbonates/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 | - | -2007.90183185; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-m-ZrO2/high-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 | - | -1989.54995908; eV |
Results 100281-100290 of 101953 (Search time: 0.059 seconds).
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Subject
- 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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