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 | /benchmark-defects-OH Ni(711)-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -307.35326550; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH2-C(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -450.07681053; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH2-C(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -441.27739008; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -438.13929867; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -446.84937237; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH 3OH-doped-Ni(100)-3x3-CH-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -455.32101532; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH 4OH-doped-Ni(100)-3x3-CH-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -461.46332472; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CHCH2CH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -450.79119830; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH 3OH-doped-Ni(100)-3x3-CHCH2CH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -459.85137248; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CHCH2CH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -441.87510871; eV |
Results 31-40 of 1511 (Search time: 0.001 seconds).
Discover
Subject
- 1510 Electrochemical CO₂ reduction
- 818 Hubbard
- 817 Density functional calculations
- 817 Green fuels
- 817 Nickel
- 817 Polarization
- 816 Electrochemical Fischer–Tropsch
- 816 Nickel oxide
- 694 Copper
- 694 Electrochemistry
- next >
Method
- 1511 DFT