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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-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 | |||
![]() | 28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -404.31038205; eV | |||
![]() | 28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-CO-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -403.43930593; eV | |||
![]() | 28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-CO-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -399.24002029; eV | |||
![]() | 28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -387.56800386; eV | |||
![]() | 28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -374.34858202; eV | |||
![]() | 28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -370.87758191; eV | |||
![]() | 28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-COCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -402.90586415; eV |
Results 71-80 of 2401 (Search time: 0.002 seconds).
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Subject
- 1971 Electrochemical CO₂ reduction
- 1495 Alkali cation
- 1326 Gold
- 1325 Cation
- 1325 Water molecules
- 1309 Ab initio calculations
- 1309 Ab initio molecular dynamics
- 1065 Bivalent cation
- 1065 Electrochemical H₂O reduction
- 1065 Hubbard
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Method
- 2401 DFT