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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)-2x2-8l-CO-T-U-1_75-C | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -132.48487142; eV | ||||
12-Mar-2021 | /hubbard-correction Cu(100)-2x2-10l-CO-T-U-1_25-C | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -163.46058365; eV | ||||
12-Mar-2021 | /hubbard-correction Cu(100)-2x2-8l-CO-B-U-2_00-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -132.27658811; eV | ||||
12-Mar-2021 | /hubbard-correction Cu(100)-2x2-8l-CO-B-U-2_00-C | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -132.43650896; eV | ||||
12-Mar-2021 | /hubbard-correction Cu(100)-2x2-8l-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 | - | -132.35004301; eV | ||||
12-Mar-2021 | /hubbard-correction Cu(100)-2x2-10l-CO-T-U-1_25-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -163.41688670; eV | ||||
12-Mar-2021 | /hubbard-correction Cu(100)-2x2-8l-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 | - | -132.17917804; eV | ||||
10-Jul-2022 | /solvation sol-off-OD-Cu-261-OCHCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1869.94569701; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-261-OCHCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1870.54099237; eV | ||||
10-Jul-2022 | /solvation sol-off-OD-Cu-261-COCO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1872.06230658; eV |
Results 261-270 of 952 (Search time: 0.002 seconds).
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Subject
- 952 Copper
- 952 Electrochemical CO₂ reduction
- 915 Raman spectroscopy
- 915 Vibrational spectroscopy
- 685 C₂ products
- 685 Surface strain
- 267 C₂₊ products
- 221 Nudged Elastic Band
- 220 Electric field
- 220 Hubbard
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