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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Feb-2021 | Cu(100)-3sqrt2x3sqrt2-COtCOt-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -351.96048493; eV | ||||
2-Feb-2021 | Cu(100)-3sqrt2x3sqrt2-OCCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -351.20217034; eV | ||||
19-Jan-2022 | /benchmark-CO-adsorption Ni(100)-3x3-BEEF-CO-top | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -305.44282895; eV | ||||
28-May-2022 | /CuAg Ag(711)-3x3-COCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -153.84757992; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-CHO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -187.68460995; eV | ||||
5-May-2020 | 4R-red-COOH-site-5 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1868.66326343; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-OCHCH2-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -220.87573868; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-CH2-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -200.33970410; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-CH3-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -204.87670408; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-CH-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -196.52780461; eV |
Results 731-740 of 5270 (Search time: 0.003 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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