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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Jul-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-4S-solvent FFH-FFH-Ag-4S(111)-solv | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -358.17135307; eV | |||
| 20-Jul-2026 | /Energy-profiles/FF-to-HF/FF-to-dl-HF-Ag-4S-solvent FFH-FFH-Ag-4S(111)-solv | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -358.84997570; eV | |||
| 20-Jul-2026 | /Energy-profiles/FF-to-FA/Ag-FF-to-FA-solvent-V FA-Ag(111)-solvent-V | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -267.14602483; eV | |||
| 20-Jul-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-solvent FFH-FFH-Ag(111)-solv | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -338.12287256; eV | |||
| 20-Jul-2026 | /Energy-profiles/H₂O-dissociation/Ag-H₂O-dissociation-solvent H₂O-Ag(111)-solvent | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -200.90259601; eV | |||
| 20-Jul-2026 | /Energy-profiles/FF-to-FA/Ag-S-FF-to-FA-solvent-V FFCH-Ag-S(111)-solvent | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -271.00948620; eV | |||
| 20-Jul-2026 | /Adsorptions/H H₂-Ag(111)-solvent | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -192.52235824; eV | |||
| 20-Jul-2026 | /Energy-profiles/FF-to-HF/FF-to-dl-HF-Ag-S-solvent FFH-FFH-Ag-S(111)-solv | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -343.47765929; eV | |||
| 20-Jul-2026 | /Energy-profiles/H₂O-dissociation/Ag-S-H₂O-dissociation-solvent H₂O-Ag-S(111)-solv | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -205.93687468; eV | |||
| 20-Jul-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-2S-solvent FA-Ag-2S(111)-solv | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -349.77022825; eV |
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- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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