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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jul-2025 | h_19_cu_ni3p2 | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -842.94035597; eV | |||
 | 17-Jul-2025 | h_1_cu_ni3p2 | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -781.87710206; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/cd/0001 cd-25_1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -95.12552072; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/pt/111 pt-49_7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -375.42453615; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/pt/111 pt-49_8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -374.86754469; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/ru/0001 ru-3622-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -486.35458998; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/ru/0001 ru-2431-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -476.75068429; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/ru/0001 ru-3621-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -486.84155276; eV | |||
 | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH_4/phonopy/disp_037 disp_037 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -60.87335635; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH_4/phonopy/disp_038 disp_038 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -60.86238554; eV |
Results 90981-90990 of 103529 (Search time: 0.052 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 >