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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Aug-2020 | /Vibrational-modes freq-CO3-4 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1865.02485313; eV | |||
 | 15-Aug-2020 | /Vibrational-modes freq-CO3-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1865.04456768; eV | |||
 | 15-Aug-2020 | /AIMD 4R-red-500-R-final | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1788.59312355; eV | |||
 | 15-Aug-2020 | /AIMD 4R-ox-U-initial | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1030.45955670; eV | |||
 | 15-Aug-2020 | /NEB NEB-4R-red-OCCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1873.02786210; eV | |||
 | 15-Aug-2020 | /NEB NEB-4R-red-glyoxylate | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1872.13000943; eV | |||
 | 15-Aug-2020 | /NEB freq-4R-red-glyoxylate | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1872.52717184; eV | |||
 | 15-Aug-2020 | /Vibrational-modes freq-CO3-11 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1852.64379268; eV | |||
 | 15-Aug-2020 | /Vibrational-modes freq-CO3-8 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1851.94532391; eV | |||
 | 15-Aug-2020 | /Vibrational-modes freq-CO3-12 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1851.93884441; eV |
Results 51-60 of 1378 (Search time: 0.002 seconds).
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Subject
- 1353 Ab initio calculations
- 1353 Electrochemical CO₂ reduction
- 1309 Explicit solvation
- 1309 Gold
- 1308 Cation
- 1308 Water molecules
- 1109 Alkali cation
- 1109 Bivalent cation
- 1109 Electrochemical H₂O reduction
- 1109 Hydrogen evolution
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Method
- 1378 DFT