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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-May-2022 | /CuAg Cu(111)-3x3-Ag-3-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -138.87682200; eV | |||
 | 28-May-2022 | /CuAg Cu(111)-3x3-Ag-3-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -134.13442642; eV | |||
 | 28-May-2022 | /CuAg Cu(111)-3x3-Ag-3-O-CHCH2COH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -180.92797212; eV | |||
 | 28-May-2022 | /CuAg Cu(111)-3x3-Ag-3-O-CHCH2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -177.88122882; eV | |||
 | 28-May-2022 | /CuAg Cu(111)-3x3-Ag-3-CH-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -154.34677141; eV | |||
 | 28-May-2022 | /CuAg Cu(111)-3x3-Ag-3-COCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -157.43612432; eV | |||
 | 28-May-2022 | /CuAg Cu(111)-3x3-Ag-3-CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -147.13745079; eV | |||
 | 28-May-2022 | /CuAg Cu(111)-3x3-Ag-3-COH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -145.75023574; eV | |||
 | 28-May-2022 | /CuAg Cu(100)-3x3-Ag-3-CH3-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -160.45585031; eV | |||
 | 28-May-2022 | /CuAg Cu(100)-3x3-Ag-3-CH-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -152.50551033; eV |
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Subject
- 2019 Electrochemical CO₂ reduction
- 1495 Alkali cation
- 1326 Gold
- 1325 Cation
- 1325 Water molecules
- 1309 Ab initio calculations
- 1309 Ab initio molecular dynamics
- 1065 Bivalent cation
- 1065 Electrochemical H₂O reduction
- 1065 Hubbard
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Method
- 2449 DFT