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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 16-Apr-2022 | Au-111-3x3-CO2-K+-el-02-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -183.07968033; eV | |||
| 16-Apr-2022 | Au-111-3x3-CO2-K+-el-06-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -183.73020552; eV | |||
| 16-Apr-2022 | Au-111-3x3-CO2-K+-el-00-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -183.06298659; eV | |||
| 16-Apr-2022 | Au-111-3x3-CO2-K+-el-04-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -183.29205490; eV | |||
| 16-Apr-2022 | Au-111-3x3-CO2-H+-el-06-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -183.53874304; eV | |||
| 16-Apr-2022 | Au-111-3x3-CO2-H+-el-00-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -182.53107725; eV | |||
| 16-Apr-2022 | Au-111-3x3-CO2-H+-el-02-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -182.50982611; eV | |||
| 16-Apr-2022 | Au-111-3x3-CO2-H+-el-04-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -182.77221380; eV | |||
| 16-Apr-2022 | Au-111-3x3-CO2-K+-el-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -178.50394733; eV |
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- 2102 Hubbard
- 1914 Explicit solvation
- 1405 Bader analysis
- 1326 Gold
- 1325 Cation
- 1325 Water molecules
- 1309 Ab initio calculations
- 1309 Ab initio molecular dynamics
- 1065 Alkali cation
- 1065 Bivalent cation
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