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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)-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 | |||
 | 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 | |||
 | 13-Apr-2023 | /hydride-formation-HC PdMLPt(111)-(3x3)-K-OH-CO-075-ML-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -236.47062743; eV | |||
 | 13-Apr-2023 | /hydride-formation-HC PdMLPt(111)-(3x3)-K-OH-CO-050-ML-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -219.60120615; eV | |||
 | 13-Apr-2023 | /hydride-formation-HC PdMLPt(111)-(3x3)-K-H-100-ML-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -204.58565535; eV | |||
 | 13-Apr-2023 | /hydride-formation-HC PdMLPt(111)-(3x3)-H-100-ML-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -130.52757027; eV | |||
 | 13-Apr-2023 | /hydride-formation-HC PdMLPt(111)-(3x3)-K-OH-H-100-ML-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -201.60089105; eV | |||
 | 13-Apr-2023 | /hydride-formation-HC PdMLPt(111)-(3x3)-H-100-ML-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -126.83859969; eV |
Results 71-80 of 1390 (Search time: 0.002 seconds).
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Subject
- 1390 Electrochemical CO₂ reduction
- 1325 Explicit solvation
- 1325 Gold
- 1325 Water molecules
- 1308 Ab initio calculations
- 1308 Ab initio molecular dynamics
- 1130 Alkali cation
- 1065 Bivalent cation
- 1065 Electrochemical H₂O reduction
- 1065 Hubbard
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Method
- 1390 DFT