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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-HfO2 In@m-HfO₂-i06a_3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -498.11425912; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-HfO2 In@m-HfO₂-i05_5 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -497.18757096; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-HfO2 In@m-HfO₂-i07b_2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -489.33693799; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-HfO2 In@m-HfO₂-i04c | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -497.92763782; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-HfO2 In@m-HfO₂-i06c | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -497.92739098; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-HfO2 In@m-HfO₂-i04a | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -491.44702735; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-HfO2 In@m-HfO₂-i08 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -491.35424403; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-HfO2 In@m-HfO₂-i07a | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -483.47415930; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-HfO2 In@m-HfO₂-i09 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -491.06353848; eV | |||
| 28-Aug-2025 | /Vacancies-characterization/DOS m-HfO₂-vac-DOS | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -469.96850628; 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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