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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/aromatics2/pd/111 pd-86S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -342.34674403; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/pd/111 pd-86S2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -342.34226976; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/pd/111 pd-3622-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -304.50347154; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/pd/111 pd-3623-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -304.70926972; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/pd/111 pd-8612-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -343.90139493; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/pd/111 pd-3631-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -311.84392631; eV | |||
 | 19-Mar-2026 | /AsMoW As01Mo07W05O40-1H-iso-16130221 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.42597992; Eh | |||
| 26-Nov-2025 | /sulfate_proj/Cu/phonopy_simulation/c1/CH2OH/phonopy/019 019 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -152.16777585; eV | |||
| 26-Nov-2025 | /sulfate_proj/Cu/phonopy_simulation/c1/CH2OH/phonopy/020 020 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -152.16801399; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/ru/0001 ru-87N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -531.88768841; 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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