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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Apr-2022 | Au-111-3x3-CO2-K+-el-04-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -183.29205490; eV | |||
 | 16-Apr-2022 | Au-111-3x3-CO2-H+-el-02-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -182.50982611; 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 |
Results 1381-1390 of 1390 (Search time: 0.003 seconds).
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Subject
- 1390 Electrochemical CO₂ reduction
- 1325 Explicit solvation
- 1325 Gold
- 1325 Water molecules
- 1308 Ab initio calculations
- 1308 Ab initio molecular dynamics
- 1130 Alkali cation
- 1065 Bivalent cation
- 1065 Electrochemical H₂O reduction
- 1065 Hubbard
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Method
- 1390 DFT