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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/c2/CHCO/phonopy/008 008 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | - | |||
| 26-Nov-2025 | /sulfate_proj/Cu/phonopy_simulation/c2/CHCO/phonopy/006 006 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | - | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/ag/111 ag-86S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -224.05467335; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/ag/111 ag-86S2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -223.69940855; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/ag/111 ag-8612-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -225.79689194; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/pt/111 pt-4825-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -362.92850759; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/pt/111 pt-4826-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -362.83035299; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/pt/111 pt-4824-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -362.72434611; eV | |||
| 26-Nov-2025 | /sulfate_proj/Cu/phonopy_simulation/c2/CHCO/phonopy/014 014 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | - | |||
| 26-Nov-2025 | /sulfate_proj/Cu/phonopy_simulation/c2/CHCO/phonopy/015 015 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | - |
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Subject
- 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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