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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Nd-Ref-1-t-1261-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1380.87874339; eV | ||||
28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Nd-Ref-1-t-1001-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1381.67596621; eV | ||||
28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-Ref-1-t-1461-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1388.84427156; eV | ||||
28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-Ref-1-t-1081-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1389.46307665; eV | ||||
28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-Ref-1-t-1841-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1389.69898882; eV | ||||
28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-Ref-1-t-1941-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1389.00797238; eV | ||||
28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-Ref-1-t-1541-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1389.31131597; eV | ||||
28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-Ref-1-t-1621-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1389.13970530; eV | ||||
28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-Ref-1-t-1821-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1389.00876081; eV | ||||
28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-Ref-1-t-1301-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1389.33326237; eV |
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- 1065 Ab initio calculations
- 1065 Ab initio molecular dynamics
- 1065 Alkali cation
- 1065 Bivalent cation
- 1065 Cation
- 1065 Explicit solvation
- 1065 Gold
- 1065 Hydrogen evolution
- 1065 NEB
- 1065 Nudged elastic band
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- 1065 DFT