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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-flat-surfaces/RuNi-Ru NiRu-Ru-C3-C4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.03109229; eV | |||
| 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-flat-surfaces/RuNi-Ni NiRu-Ni-C3-C4-TS | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.93919801; eV | |||
| 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/Ni Ni-C1-C6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1275.11118625; eV | |||
| 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/Ni Ni-C3-C4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1275.85632880; eV | |||
| 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/Ru Ru-C1-C6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1893.68546879; eV | |||
| 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/Ru Ru-C1-C6-TS | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -755.23269793; eV | |||
| 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/Ni Ni-C1-C6-TS | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -1273.50529410; eV | |||
| 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/Ni Ni-C3-C4-TS | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -1273.32867854; eV | |||
| 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/Ni Ni-C7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1275.42794108; eV | |||
| 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/Ru Ru-C7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1893.45403216; 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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