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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-Cu2CO-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -396.29418165; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CuCO-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -395.89736976; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CuCO-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -395.74967925; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-phen-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -648.16008266; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-phen-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -648.40515051; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-Cu2CO-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -572.47941611; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-CuCO-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -571.91843546; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-Cu2CO-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -571.38775860; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-Cu2CO-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -571.45893816; eV |
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- 2019 Electrochemical CO₂ reduction
- 1495 Alkali cation
- 1326 Gold
- 1325 Cation
- 1325 Water molecules
- 1309 Ab initio calculations
- 1309 Ab initio molecular dynamics
- 1065 Bivalent cation
- 1065 Electrochemical H₂O reduction
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- 2449 DFT