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-Jun-2022 | Au-111-3x3-CO2-el-06-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -46.70835802; eV | |||
 | 7-Jun-2022 | Au-111-3x3-CO2-el-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -179.41839425; eV | |||
 | 7-Jun-2022 | Au-111-3x3-CO2-el-04 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -179.77045638; eV | |||
 | 7-Jun-2022 | Au-111-3x3-CO2-el-02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -179.38190750; eV | |||
 | 7-Jun-2022 | Au-111-3x3-CO2-el-06 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -180.34574366; eV |
Results 1321-1325 of 1325 (Search time: 0.002 seconds).
Discover
Subject
- 1325 Cation
- 1325 Explicit solvation
- 1325 Gold
- 1308 Ab initio calculations
- 1308 Ab initio molecular dynamics
- 1065 Alkali cation
- 1065 Bivalent cation
- 1065 Electrochemical H₂O reduction
- 1065 Hubbard
- 1065 Hydrogen evolution
- next >
Method
- 1325 DFT