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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Nov-2025 | /sulfate_proj/Cu/phonopy_simulation/c1/CH2OH/phonopy/018 018 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -152.16958602; eV | |||
| 26-Nov-2025 | /sulfate_proj/Cu/phonopy_simulation/c1/CH2OH/phonopy/017 017 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -152.16975570; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/pd/111 pd-97N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -358.95085117; eV | |||
 | 16-Jan-2026 | /FG_dataset/amides/ru/0001 ru-49X6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -509.29578055; eV | |||
 | 16-Jan-2026 | /FG_dataset/amides/ru/0001 ru-49X4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -509.28147526; eV | |||
 | 16-Jan-2026 | /FG_dataset/amides/ru/0001 ru-49X5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -508.82547616; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/pd/111 pd-9801-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -354.30325351; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/pd/111 pd-9802-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -354.23346633; eV | |||
 | 8-Apr-2025 | /Reactivity O5__sphere25-7-OCHCH2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
| 26-Nov-2025 | /sulfate_proj/Cu/phonopy_simulation/c1/CH2OH/phonopy/025 025 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -152.16531633; 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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