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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Sep-2021 | /CO2-activation CO2-activation-Ba-angle-120-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -21.64678440; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-Ba-angle-130-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.23593107; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-Mg-angle-130-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -21.26448296; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-Li-angle-160-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -23.17292225; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-Cs-angle-150-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.85269540; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-Ref-2-t-1221-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1387.69764518; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-Ref-2-t-1241-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1388.15016016; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-Ref-2-t-1081-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1388.73326060; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-Ref-2-t-1261-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1388.52731281; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-Ref-2-t-1141-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1389.53599304; eV |
Results 1241-1250 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