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+water/CO_OH_coadsorption/Cs+5H2O+OH+CO Cs+5H2O+OH+CO | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -486.28357370; eV | |||
| 9-Sep-2026 | /Cu_100/cation+water/CO_OH_coadsorption/Li+3H2O+OH+CO Li+3H2O+OH+CO | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -457.66050121; eV | |||
| 9-Sep-2026 | /Cu_100/cation+water/CO_OH_coadsorption/K+4H2O+OH+CO K+4H2O+OH+CO | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -471.83515068; eV | |||
| 9-Sep-2026 | /Cu_100/cation+water/OH_top_iv/Cs+5_H2O_ Cs+5_H2O_ | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -470.47286381; eV | |||
| 9-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 | |||
| 9-Sep-2026 | /Cu_100/cation+4OH/Li+1_H2O_ Li+1_H2O_ | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -423.35472293; eV | |||
| 9-Sep-2026 | /Cu_100/cation+4OH/K+1_H2O_ K+1_H2O_ | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -444.69966043; eV | |||
| 9-Sep-2026 | /Cu_100/cation/OH_top_i/Li Li | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -396.99858167; eV | |||
| 9-Sep-2026 | /Cu_100/cation+4OH cation+4OH | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -426.63839402; eV | |||
| 9-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 |
Results 104371-104380 of 104408 (Search time: 0.077 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 >