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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /FG_dataset/group3S/ir/111 ir-38S2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -470.31605643; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3S/ir/111 ir-38S3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -470.45619158; eV | |||
 | 19-Mar-2026 | /Energy-profiles/H₂O-dissociation/Ag-H₂O-dissociation H₂O-Ag(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -200.68082198; eV | |||
| 19-Mar-2026 | /Slabs Ag-S(211) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -251.81454552; eV | |||
| 19-Mar-2026 | /Slabs frq-Ag-2S | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -196.00768523; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3S/ir/111 ir-48S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -480.42696539; eV | |||
| 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/H₂O-dissociation/Ag-S-H₂O-dissociation H₂O-Ag-S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -205.82658418; eV | |||
| 19-Mar-2026 | /Energy-profiles/H₂O-dissociation/Ag-H₂O-dissociation H₂O-dis-Ag(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -199.69126272; 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 |
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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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