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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_4/fe_n3c1_4_oo/fe_n3c1_4_oo_N5/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -663.10466029; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_4/fe_n3c1_4_ts1/fe_n3c1_4_ts1_N1/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex | Geometry optimization | DFT | - | -660.83912390; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_4/fe_n3c1_4_ts1/fe_n3c1_4_ts1_N1/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex | Single point | DFT | - | -660.80400934; eV | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-flat-surfaces/RuNi-Ru NiRu-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 | - | -614.46252829; eV | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-flat-surfaces/RuNi-Ru NiRu-Ru-C3-C4-TS | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -614.31002590; eV | |||
 | 2-Jul-2025 | /Bulk_structure/H2O/phonopy/disp_001 disp_001 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -14.42653448; eV | |||
| 2-Jul-2025 | /Bulk_structure/H2O/phonopy/disp_010 disp_010 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -14.42732015; eV | |||
| 2-Jul-2025 | /Bulk_structure/H2O/phonopy/disp_006 disp_006 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -14.42969227; 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-flat-surfaces/RuNi NiRu-C3-C4-TS | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -616.26216556; eV |
Results 4911-4920 of 101953 (Search time: 0.006 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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