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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Mar-2021 | /hubbard-correction Cu(100)-2x2-4l-CO-T-U-2_00-C | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.15932904; eV | |||
 | 12-Mar-2021 | /hubbard-correction Cu(100)-2x2-4l-CO-T-U-2_00-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -70.98823438; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-8x2-14CO-8T6B-el-0_60 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -443.09062188; eV | |||
 | 12-Mar-2021 | /hubbard-correction Cu(100)-2x2-4l-CO-T-U-1_50-C | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.43043900; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-6x2-10CO-4T6B-el-0_20 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -324.07069295; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-5x2-8CO-6T2B-el-0_60 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -265.79496396; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-4x2-6CO-2T4B-el-0_60 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -206.60511733; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-4x2-6CO-4T2B-el-0_20 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -206.02239843; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-4x2-6CO-2T4B-el-0_40 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -206.25220694; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-c5sqrt2xsqrt2-3CO-T-el-0_60 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -234.96905311; eV |
Results 2551-2560 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