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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-May-2021 | /input Na-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2.90125065; eV | ||||
5-May-2021 | /input Cs-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1.69466370; eV | ||||
5-May-2021 | /input K-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2.08812033; eV | ||||
5-May-2021 | /input Li-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -3.80641099; eV |
Results 241-244 of 244 (Search time: 0.002 seconds).
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Subject
- 244 Ab initio calculations
- 244 Electrochemical CO₂ reduction
- 244 Explicit solvation
- 244 Gold
- 243 Cation
- 243 Water molecules
- 1 Cations
Program name
- 244 vasp
Calculation type
Method
- 244 DFT