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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-2-t-1081-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1382.26619108; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Nd-Ref-2-t-1201-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1382.35403147; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-Ref-2-t-1701-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1386.23925236; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Al-Ref-2-t-1641-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1376.23696716; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1101-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1402.74448676; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Cs-Ref-2-t-1601-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1396.06626978; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-Ref-2-t-1801-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1385.84470561; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Cs-Ref-2-t-1781-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1396.14556459; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Cs-Ref-2-t-1941-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1395.84496963; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-Ref-2-t-1581-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1386.08514575; eV |
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- 1384 Electrochemical CO₂ reduction
- 1325 Explicit solvation
- 1325 Gold
- 1325 Water molecules
- 1308 Ab initio calculations
- 1308 Ab initio molecular dynamics
- 1124 Alkali cation
- 1065 Bivalent cation
- 1065 Electrochemical H₂O reduction
- 1065 Hubbard
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- 1384 DFT