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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-15-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -344.29479624; eV | |||
 | 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-20-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -336.37426284; eV | |||
 | 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-10-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.94127932; eV | |||
 | 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-20-surface-energy | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -328.71193145; eV | |||
 | 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-15-surface-energy | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -339.39268210; eV | |||
 | 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-1-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -373.34004700; eV | |||
 | 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-2-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -372.40110122; eV | |||
 | 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-0-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -374.04825487; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-Clean-U-5_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -211.99840372; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-Clean-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -178.79223961; eV |
Results 161-170 of 817 (Search time: 0.001 seconds).
Discover
Subject
- 817 Bader analysis
- 817 Electrochemical CO₂ reduction
- 817 Green fuels
- 817 Hubbard
- 817 Nickel
- 817 Polarization
- 816 Electrochemical Fischer–Tropsch
- 816 Nickel oxide
- 648 Insertion mechanism
- 648 Nickel oxygenates
- next >
Program name
- 817 vasp
Method
- 817 DFT