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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Sep-2021 | /water-dissociation Au(111)-3sqrt3x3sqrt3-Al-2H2O-NEB-H2O-diss | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -380.94118443; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-1-electron-angle-160-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -23.98973649; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-3-electron-angle-160-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -26.73423636; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-0-electron-angle-120-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -19.90811186; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-2-electron-angle-120-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -24.05959149; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-2-electron-angle-170-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -25.52986718; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-2-electron-angle-140-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -25.11007173; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-Al-angle-170-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.66040102; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-Li-angle-120-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.13473136; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-1-electron-angle-120-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.63493073; eV |
Results 2611-2620 of 2679 (Search time: 0.002 seconds).
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Subject
- 1947 Electrochemical CO₂ reduction
- 1479 Hubbard
- 1334 Ab initio molecular dynamics
- 1309 Ab initio calculations
- 1309 Explicit solvation
- 1309 Gold
- 1308 Cation
- 1308 Water molecules
- 1089 NEB
- 1089 Nudged elastic band
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Date issued
- 1 2020
Method
- 2678 DFT