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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2026 | /PTaW P01Ta01W02O13-3H-iso-4 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -5.64801692; Eh | |||
| 19-Mar-2026 | /PTaW P01Ta02W01O13-1H-iso-2 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -5.80535499; Eh | |||
| 19-Mar-2026 | /Energy-profiles/H₂O-dissociation/Ag-S-H₂O-dissociation H₂O-dis-Ag-S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -204.99063838; eV | |||
| 19-Mar-2026 | /Energy-profiles/FF-to-FA/Ag-S-FF-to-FA 2H-FF-Ag-S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -270.54735033; eV | |||
| 19-Mar-2026 | /Energy-profiles/FF-to-FA/Ag-S-FF-to-FA FFCH-Ag-S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -270.96325877; eV | |||
| 19-Mar-2026 | /Energy-profiles/FF-to-FA/Ag-S-FF-to-FA FFOH-Ag-S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -270.35828410; eV | |||
| 19-Mar-2026 | /Energy-profiles/FF-to-FA/Ag-FF-to-FA 2H-FF-Ag(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -265.28515183; eV | |||
| 19-Mar-2026 | /Energy-profiles/FF-to-FA/Ag-S-FF-to-FA FA-Ag-S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -271.73619385; eV | |||
| 19-Mar-2026 | /Energy-profiles/FF-to-FA/Ag-S-FF-to-FA 2H-Ag-S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -197.80850888; eV | |||
| 19-Mar-2026 | /Energy-profiles/FF-to-FA/Ag-FF-to-FA FFCH-Ag(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -265.74196230; eV |
Results 101921-101930 of 101944 (Search time: 0.064 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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