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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-1601-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1381.80934334; eV | ||||
28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Nd-Ref-1-t-1421-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1382.34646486; 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-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-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 |
Results 1051-1060 of 1089 (Search time: 0.002 seconds).
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Subject
- 1089 Ab initio molecular dynamics
- 1089 Hubbard
- 1089 NEB
- 1065 Ab initio calculations
- 1065 Alkali cation
- 1065 Bivalent cation
- 1065 Cation
- 1065 Electrochemical CO₂ reduction
- 1065 Electrochemical H₂O reduction
- 1065 Explicit solvation
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Method
- 1089 DFT