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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Mar-2021 | /electric-field Cu(100)-8x2-14CO-6T8B-el-0_40 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -442.37603311; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-8x2-14CO-6T8B-el-0_20 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -441.89229173; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-5x2-8CO-4T4B-el-0_60 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -265.76101601; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-5x2-8CO-6T2B-el-0_20 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -265.04675153; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-2sqrt2xsqrt2-2CO-el-0_20 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.61679256; eV | |||
 | 12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-NEB-COtCOb-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.00987121; eV | |||
 | 12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-NEB-COtCOb-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.04463471; eV | |||
 | 12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-NEB-COtCOb-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -351.88892934; eV | |||
 | 12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-3-CO(1) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.93287292; eV | |||
 | 12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-NEB-CObCOb-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.12617866; eV |
Results 2561-2570 of 5271 (Search time: 0.004 seconds).
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Subject
- 4109 Electrochemical CO₂ reduction
- 2449 Explicit solvation
- 2127 Hubbard
- 1782 Copper
- 1646 Heterogeneous catalysis
- 1560 Alkali cation
- 1511 Bader analysis
- 1390 Cation
- 1334 Ab initio molecular dynamics
- 1326 Gold
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Date issued
- 1 2020
Method
- 5270 DFT