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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Sep-2026 | /Cu_100/cation/OH_top_iv/K K | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -396.54221400; eV | |||
| 9-Sep-2026 | /Cu_111/reconstructed/OH_top_i Ejection | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
| 9-Sep-2026 | /Cu_111/reconstructed/OH_top_i NEB | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
| 9-Sep-2026 | /Cu_111/planar/alone alone | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -320.22726506; eV | |||
| 10-Sep-2026 | /Cu_111/reconstructed/OH_fcc_i OH_fcc_i | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -329.31991463; eV | |||
| 10-Sep-2026 | /Cu_100/cation/OH_top_iv/Li Li | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -396.91214423; eV | |||
| 10-Sep-2026 | /Cu_100/planar/OH_bridge/freq freq | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -394.35975036; eV | |||
| 10-Sep-2026 | /Cu_100/cation+4OH/Cs+3_H2O_ Cs+3_H2O_ | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -473.67653369; eV | |||
| 10-Sep-2026 | /Cu_100/reconstructed/OH_fcc_2 OH_fcc_2 | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -393.24147777; eV | |||
| 10-Sep-2026 | /Cu_100/cation+4OH/Cs+3_H2O_/freq freq | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -473.67653547; eV |
Results 104421-104430 of 104445 (Search time: 0.09 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 >