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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-Li-Ref-1-t-1501-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1396.65315197; eV | ||||
28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-Ref-1-t-1161-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1395.66717188; eV | ||||
28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1001-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1404.62841576; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-0-electron-angle-180-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.96052447; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-1-electron-angle-170-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -24.04663258; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-0-electron-angle-160-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.68388320; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-2-electron-angle-180-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -25.55412014; eV | ||||
28-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Al-H2O-AIMD-it-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1408.19797801; eV | ||||
28-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-H-H2O-AIMD-it-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1417.14745796; eV | ||||
29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-H-CO2-AIMD-it-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1423.05175883; eV |
Results 1051-1060 of 1065 (Search time: 0.003 seconds).
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- 1065 Ab initio calculations
- 1065 Ab initio molecular dynamics
- 1065 Alkali cation
- 1065 Bivalent cation
- 1065 Cation
- 1065 Electrochemical H₂O reduction
- 1065 Explicit solvation
- 1065 Gold
- 1065 Hydrogen evolution
- 1065 Nudged elastic band
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- 1065 DFT