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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-Li-angle-130-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.66299177; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-Cs-angle-170-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -23.06391968; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-Ba-angle-150-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.82678016; eV | |||
 | 29-Sep-2021 | /CO2-protonation Au(111)-3sqrt3x3sqrt3-Mg-3H2O-NEB-CO2-prot | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -405.74598046; eV | |||
 | 29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Cs-AIMD-it-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1401.27916686; eV | |||
 | 29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Cs-CO2-AIMD-it-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1424.70259726; eV | |||
 | 29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Mg-AIMD-it-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1397.09185546; eV | |||
 | 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 |
Results 1301-1309 of 1309 (Search time: 0.002 seconds).
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Subject
- 1309 Ab initio calculations
- 1309 Electrochemical CO₂ reduction
- 1309 Explicit solvation
- 1308 Cation
- 1308 Water molecules
- 1065 Alkali cation
- 1065 Bivalent cation
- 1065 Electrochemical H₂O reduction
- 1065 Hubbard
- 1065 Hydrogen evolution
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- 1309 DFT