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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Apr-2023 | /outer-shell-CO2-activation PdMLPt(111)-(3x3)-HCOO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -287.63441579; eV | ||||
13-Apr-2023 | /outer-shell-CO2-activation PdMLPt(111)-(3x3)-K-HCOO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -364.79451178; eV | ||||
13-Apr-2023 | /outer-shell-CO2-activation PdMLPt(111)-(3x3)-K-OH-H-CO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -359.21173627; eV | ||||
13-Apr-2023 | /outer-shell-CO2-activation PdMLPt(111)-(3x3)-K-OH-HCOO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -358.71657466; eV | ||||
13-Apr-2023 | /hydride-formation-HC PdMLPt(111)-(3x3)-K-CO-050-ML-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -227.19722169; eV | ||||
13-Apr-2023 | /hydride-formation-HC PdMLPt(111)-(3x3)-CO-050-ML-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -152.15137824; eV | ||||
13-Apr-2023 | /hydride-formation-HC PdMLPt(111)-(3x3)-K-CO-075-ML-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -243.21264601; eV | ||||
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 | ||||
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 |
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- 2102 Hubbard
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- 1645 Heterogeneous catalysis
- 1510 Bader analysis
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- 1326 Gold
- 1325 Water molecules
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- 4109 DFT