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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-FA/Ag-FF-to-FA-solvent-V FFCH-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 | - | -266.17907367; eV | |||
| 20-Jul-2026 | /Energy-profiles/FF-to-FA/Ag-S-FF-to-FA-solvent-V 2H-FF-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 | - | -270.70633605; eV | |||
| 20-Jul-2026 | /Energy-profiles/FF-to-FA/Ag-FF-to-FA-solvent FFCH-Ag(111)-solvent | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -265.81140682; eV | |||
| 20-Jul-2026 | /Adsorptions/HF dl-HF-Ag(111)-1S-solv | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -344.56203115; eV | |||
| 20-Jul-2026 | /Adsorptions/HF meso-HF-Ag(111)-solv | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -339.71677055; eV | |||
| 20-Jul-2026 | /Adsorptions/H H-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 | - | -189.80338351; eV | |||
| 20-Jul-2026 | /Adsorptions/HF dl-HF-Ag(111)-1S | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -344.32872399; eV | |||
| 20-Jul-2026 | /Energy-profiles/H₂O-dissociation/Ag-H₂O-dissociation-solvent H₂O-dis-Ag(111)-solvent | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -199.69160296; eV | |||
| 20-Jul-2026 | /Energy-profiles/FF-to-FA/Ag-S-FF-to-FA-solvent 2H-FF-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 | - | -270.70633605; eV | |||
| 20-Jul-2026 | /Energy-profiles/FF-to-FA/Ag-S-FF-to-FA-solvent-V 2H-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 | - | -197.75103279; 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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