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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-COCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -376.88551173; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-COCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -372.70336520; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -377.72324296; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-CO-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -377.10152762; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-CO-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -373.95414977; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -361.05417543; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -348.22881705; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -344.28736614; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-COCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -402.21331005; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-COCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -398.88399818; eV |
Results 71-80 of 5271 (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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Date issued
- 1 2020
Method
- 5270 DFT