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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Nd-AIMD-it-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1397.08540383; 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-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-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 1061-1065 of 1065 (Search time: 0.002 seconds).
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Subject
- 1065 Alkali cation
- 1065 Bivalent cation
- 1065 Cation
- 1065 Electrochemical H₂O reduction
- 1065 Explicit solvation
- 1065 Gold
- 1065 Hydrogen evolution
- 1065 NEB
- 1065 Nudged elastic band
- 1065 Trivalent cation
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Method
- 1065 DFT