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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Sep-2021 | /CO2-activation CO2-activation-Mg-angle-150-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.02134518; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-Ba-angle-140-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.60401916; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-Cs-angle-120-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -21.59823643; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-Li-angle-130-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.66299177; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-Cs-angle-170-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -23.06391968; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-Ba-angle-150-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.82678016; eV | |||
 | 28-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Al-H2O-AIMD-it-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1408.19797801; eV | |||
 | 28-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Al-H2O-AIMD-it-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1408.09817612; eV | |||
 | 28-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Nd-H2O-AIMD-it-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1412.67250354; eV | |||
 | 28-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-H-H2O-AIMD-it-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1417.14745796; eV |
Results 2641-2650 of 3327 (Search time: 0.009 seconds).
Discover
Subject
- 2595 Electrochemical CO₂ reduction
- 2127 Hubbard
- 1334 Ab initio molecular dynamics
- 1309 Ab initio calculations
- 1309 Explicit solvation
- 1309 Gold
- 1308 Cation
- 1308 Water molecules
- 1089 NEB
- 1089 Nudged elastic band
- next >
Date issued
- 1 2020
Method
- 3326 DFT