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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-1181-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1381.15588675; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Nd-Ref-1-t-1361-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1381.36282903; eV | |||
 | 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-Al-Ref-1-t-1921-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1381.78753354; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Al-Ref-1-t-1781-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1382.42584808; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Al-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 | - | -1382.92405819; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Nd-Ref-1-t-1101-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1380.77652737; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Nd-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 | - | -1382.07637682; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Al-Ref-1-t-1961-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1383.60208177; eV |
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- 1947 Electrochemical CO₂ reduction
- 1507 propylene
- 1479 Hubbard
- 1338 Electrochemistry
- 1334 Ab initio molecular dynamics
- 1309 Ab initio calculations
- 1309 Explicit solvation
- 1309 Gold
- 1308 Cation
- 1308 Water molecules
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