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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Ba-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 | - | -1399.96455815; eV | ||||
29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Li-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 | - | -1404.14749523; eV | ||||
13-Apr-2023 | /hydride-formation PdMLPt(111)-(3x3)-K-OH-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -332.22277490; eV | ||||
13-Apr-2023 | /hydride-formation Pt(111)-(3x3)-K-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -345.78309568; eV | ||||
13-Apr-2023 | /hydride-formation PdMLPt(111)-(3x3)-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -260.80420629; eV | ||||
13-Apr-2023 | /hydride-formation PdMLPt(111)-(3x3)-K-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -337.96512502; eV | ||||
13-Apr-2023 | /hydride-formation Pd(111)-(3x3)-K-OH-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -300.56570390; eV | ||||
3-Apr-2023 | /Bulk Pt | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -24.38994047; eV | ||||
3-Apr-2023 | /Bulk Pd | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -20.87370980; eV | ||||
13-Apr-2023 | /hydride-formation Pd(111)-(3x3)-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -229.06269230; eV |
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- 1130 Electrochemical CO₂ reduction
- 1065 Ab initio calculations
- 1065 Ab initio molecular dynamics
- 1065 Bivalent cation
- 1065 Electrochemical H₂O reduction
- 1065 Explicit solvation
- 1065 Gold
- 1065 Hubbard
- 1065 Hydrogen evolution
- 1065 NEB
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Method
- 1130 DFT