Search
Add filters:
Use filters to refine the search results.
Item hits:
| 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-a801-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -364.11704362; eV | |||
 | 16-Jan-2026 | /FG_dataset/amides/ru/0001 ru-49X7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -508.85335271; eV | |||
 | 16-Jan-2026 | /FG_dataset/amides/ru/0001 ru-49X8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -508.73115944; eV | |||
 | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2WO4/phonopy/disp_082 disp_082 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -5036.16149437; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2WO4/phonopy/disp_083 disp_083 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -5036.16169451; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2WO4/phonopy/disp_084 disp_084 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -5036.15825743; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2WO4/phonopy/disp_081 disp_081 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -5036.15814219; eV | |||
| 26-Nov-2025 | /sulfate_proj/Cu/phonopy_simulation/c1/CH2OH/phonopy/027 027 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -152.16852395; eV | |||
| 26-Nov-2025 | /sulfate_proj/Cu/phonopy_simulation/c1/CH2OH/phonopy/028 028 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -152.16867670; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/cu/111 cu-25_2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -230.70199566; eV |
Results 90201-90210 of 103529 (Search time: 0.047 seconds).
Discover
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
- next >