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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2-Dec-2025 | /Zn-models/Oxygen-vacancies/Zn(OH)2-MO2-slabs/Zn(OH)2-HfO2/Subsurface Zn(OH)₂-m-HfO₂-vac-s3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -494.41964597; eV | ||||
| 2-Dec-2025 | /Zn-models/Oxygen-vacancies/Zn(OH)2-MO2-slabs/Zn(OH)2-HfO2/Surface Zn(OH)₂-m-HfO₂-vac-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -496.19259156; eV | ||||
| 2-Dec-2025 | /Zn-models/Oxygen-vacancies/Zn(OH)2-MO2-slabs/Zn(OH)2-HfO2/Surface Zn(OH)₂-m-HfO₂-vac-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -494.42169587; eV | ||||
| 2-Dec-2025 | /Zn-models/Oxygen-vacancies/Zn@MO₂/Zn@HfO₂/Subsurface Zn@m-HfO₂-vac-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -457.98055973; eV | ||||
| 2-Dec-2025 | /Zn-models/Oxygen-vacancies/Zn@MO₂/Zn@HfO₂/Surface Zn@m-HfO₂-vac-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -459.47837272; eV | ||||
| 16-Jan-2026 | /FG_dataset/group2/rh/111 rh-3611-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -390.01969961; eV | ||||
| 2-Dec-2025 | /Ga-models/Oxygen-vacancies/Ga(OH)3-MO2-slabs/Ga(OH)3-HfO2/Subsurface Ga(OH)₃-m-HfO₂-vac-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -507.92055214; eV | ||||
| 2-Dec-2025 | /Zn-models/Oxygen-vacancies/Zn(OH)2-MO2-slabs/Zn(OH)2-HfO2/Subsurface Zn(OH)₂-m-HfO₂-vac-s7 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -494.31389535; eV | ||||
| 2-Dec-2025 | /Zn-models/Oxygen-vacancies/Zn(OH)2-MO2-slabs/Zn(OH)2-HfO2/Adatom Zn(OH)₂-m-HfO₂-vac-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -496.74671719; eV | ||||
| 2-Dec-2025 | /Zn-models/Oxygen-vacancies/Zn(OH)2-MO2-slabs/Zn(OH)2-HfO2/Surface Zn(OH)₂-m-HfO₂-vac-s7 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -494.60447604; 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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