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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-2-electron-angle-180-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -25.55412014; eV | |||
 | 28-Sep-2021 | /water-dissociation Au(111)-3sqrt3x3sqrt3-Mg-2H2O-NEB-H2O-diss | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -381.96673874; eV | |||
 | 28-Sep-2021 | /water-dissociation Au(111)-3sqrt3x3sqrt3-Cs-2H2O-NEB-H2O-diss | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -385.19105106; eV | |||
 | 28-Sep-2021 | /water-dissociation Au(111)-3sqrt3x3sqrt3-Ba-3H2O-NEB-H2O-diss | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -398.75121703; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-Ref-1-t-1061-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1397.24507958; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-1-electron-angle-140-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -23.65916443; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-3-electron-angle-130-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -26.19888624; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-0-electron-angle-140-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -21.77483841; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-2-electron-angle-150-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -25.33739306; eV | |||
 | 28-Sep-2021 | /CO2-activation CO2-activation-Nd-angle-120-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.43904678; eV |
Results 2601-2610 of 2679 (Search time: 0.145 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