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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 28-Aug-2025 | /In-models/Slabs-In(OH)3-adsorption/ZrO2 In(OH)₃-t-ZrO₂-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -487.89071361; eV | |||
![]() | 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@t-ZrO2 In@t-ZrO₂-i03_1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -462.83574818; eV | |||
![]() | 28-Aug-2025 | /In-models/Slabs-In-adatom-adsorption/HfO2 In-m-HfO₂-s6 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -482.48461043; eV | |||
![]() | 28-Aug-2025 | /Oxygen-vacancies/MO2-bulks/ZrO2 t-ZrO₂-vac-bulk | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -677.28870627; eV | |||
![]() | 28-Aug-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/In(OH)3-m-HfO2 In(OH)₃-m-HfO₂-i14a_1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1970.49451685; eV | |||
![]() | 28-Aug-2025 | /Oxygen-vacancies/In(OH)3-MO2-slabs/In(OH)3-HfO2/Subsurface In(OH)₃-t-HfO₂-vac-s3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -504.74137153; eV | |||
![]() | 28-Aug-2025 | /Oxygen-vacancies/In(OH)3-MO2-slabs/In(OH)3-HfO2/Surface In(OH)₃-t-HfO₂-vac-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -507.37953038; eV | |||
![]() | 28-Aug-2025 | /Vacancies-characterization/EPR-structures m-HfO₂-vac-EPR-active-PBE | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -469.83742908; eV | |||
![]() | 28-Aug-2025 | /In-models/Slabs-In(OH)3-adsorption/HfO2 In(OH)₃-t-HfO₂-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -515.05809071; eV | |||
![]() | 28-Aug-2025 | /In-models/Slabs-In-incorporation/Subsurface/HfO2 In@m-HfO₂-subsurf-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -466.21261312; eV |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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