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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Apr-2023 | /hydride-formation-HC PdMLPt(111)-(3x3)-CO-075-ML-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -167.93620543; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(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 | - | -404.17789471; eV | ||||
13-Apr-2023 | /hydride-formation-HC PdMLPt(111)-(3x3)-K-OH-CO-050-ML-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -222.63940532; eV | ||||
13-Apr-2023 | /hydride-formation-HC PdMLPt(111)-(3x3)-K-OH-CO-075-ML-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -238.93527792; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(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 | - | -401.49628355; eV | ||||
13-Apr-2023 | /hydride-formation-HC PdMLPt(111)-(3x3)-K-CO-050-ML-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -223.33690562; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(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 | - | -388.05921799; eV | ||||
13-Apr-2023 | /hydride-formation-HC PdMLPt(111)-(3x3)-CO-050-ML-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -148.62149866; eV | ||||
13-Apr-2023 | /hydride-formation-HC PdMLPt(111)-(3x3)-K-CO-075-ML-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -241.28315278; eV | ||||
13-Apr-2023 | /hydride-formation-HC PdMLPt(111)-(3x3)-CO-075-ML-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -165.10146818; eV |
Results 111-120 of 5271 (Search time: 0.002 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