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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-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-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 | /AIMD Au(111)-3sqrt3x3sqrt3-Al-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 | - | -1392.84523639; eV | |||
 | 29-Sep-2021 | /CO2-protonation Au(111)-3sqrt3x3sqrt3-Cs-3H2O-NEB-CO2-prot | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -408.91538511; eV | |||
 | 29-Sep-2021 | /CO2-protonation Au(111)-3sqrt3x3sqrt3-Li-3H2O-NEB-CO2-prot | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -410.51350784; 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-Nd-AIMD-it-4 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1398.00243948; 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 | |||
 | 29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Li-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 | - | -1404.77367421; eV |
Results 1081-1089 of 1089 (Search time: 0.001 seconds).
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Subject
- 1089 Ab initio molecular dynamics
- 1089 Hubbard
- 1089 NEB
- 1065 Ab initio calculations
- 1065 Alkali cation
- 1065 Bivalent cation
- 1065 Cation
- 1065 Electrochemical CO₂ reduction
- 1065 Electrochemical H₂O reduction
- 1065 Explicit solvation
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Method
- 1089 DFT