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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-CO3-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -368.22117370; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CO3-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -534.03872664; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-2CuCO3-1-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -604.39620511; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-Clean-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -514.51889922; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-O-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -521.07404460; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-H-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -518.09207488; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-2H-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -345.62731797; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-OH-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -525.30500144; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CO3-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -368.26064866; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-OH-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -525.27511561; 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
- 1065 Hubbard
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