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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Jul-2022 | /solvation sol-on-OD-Cu-255-COCOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1868.47549568; eV | |||
| 10-Jul-2022 | /solvation sol-off-OD-Cu-255-COH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1852.00490425; eV | |||
| 10-Jul-2022 | /solvation sol-on-OD-Cu-255-COH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1852.83996819; eV | |||
| 10-Jul-2022 | /solvation sol-off-OD-Cu-255-HCO3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1868.66821528; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-Ref-2-t-1461-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1398.86249692; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-Ref-2-t-1221-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1397.57556637; eV | |||
 | 29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Li-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 | - | -1417.66572430; eV | |||
 | 29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Nd-CO2-AIMD-it-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1422.08746070; eV | |||
 | 29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Nd-CO2-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 | - | -1421.98856093; eV | |||
 | 29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-H-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 | - | -1416.95721609; eV |
Results 1991-2000 of 4109 (Search time: 0.003 seconds).
Discover
Subject
- 2102 Hubbard
- 2019 Explicit solvation
- 1745 Copper
- 1645 Heterogeneous catalysis
- 1510 Bader analysis
- 1390 Cation
- 1326 Gold
- 1325 Water molecules
- 1309 Ab initio calculations
- 1309 Ab initio molecular dynamics
- next >
Method
- 4109 DFT