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. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 7-Mar-2021 | 1O-doped-Ni(100)-3x3-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -401.50157512; eV | |||
![]() | 7-Mar-2021 | 3O-doped-Ni(100)-3x3-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -414.10782265; eV | |||
![]() | 7-Mar-2021 | NiO(100)-3x3-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -762.30866738; eV | |||
![]() | 7-Mar-2021 | Cu(100)-3x3-CH2OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -277.97347600; eV | |||
![]() | 7-Mar-2021 | Cu(100)-3x3-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -278.15127893; eV | |||
![]() | 7-Mar-2021 | Ni(100)-3x3-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -395.89569520; eV | |||
![]() | 7-Mar-2021 | 1O-doped-Ni(100)-3x3-CH-C(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -437.00288631; eV | |||
![]() | 7-Mar-2021 | 2O-doped-Ni(100)-3x3-CH-C(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -443.54040166; eV | |||
![]() | 7-Mar-2021 | 4O-doped-Ni(100)-3x3-CH2-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.27767013; eV | |||
![]() | 7-Mar-2021 | NiO(100)-3x3-CH-C(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -791.93532195; eV |
Results 2601-2610 of 5040 (Search time: 0.004 seconds).
Discover
Subject
- 3878 Electrochemical CO₂ reduction
- 2401 Explicit solvation
- 2127 Hubbard
- 1670 Copper
- 1534 Heterogeneous catalysis
- 1495 Alkali cation
- 1463 Bader analysis
- 1334 Ab initio molecular dynamics
- 1326 Gold
- 1325 Cation
- next >
Date issued
- 1 2020
Method
- 5039 DFT