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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 Pd(111)-(3x3)-K-OH-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -304.58149966; eV | ||||
13-Apr-2023 | /hydride-formation PdMLPt(111)-(3x3)-K-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -341.95880032; eV | ||||
13-Apr-2023 | /hydride-formation PdMLPt(111)-(3x3)-K-OH-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -336.15556013; eV | ||||
13-Apr-2023 | /hydride-formation Pt(111)-(3x3)-K-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -349.60813903; eV | ||||
13-Apr-2023 | /hydride-formation Pt(111)-(3x3)-K-H-OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -343.60216960; eV | ||||
13-Apr-2023 | /hydride-formation Pt(111)-(3x3)-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -272.06977147; eV | ||||
13-Apr-2023 | /hydride-formation Pd(111)-(3x3)-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -233.05293514; eV | ||||
13-Apr-2023 | /outer-shell-CO2-activation PdMLPt(111)-(3x3)-K-H-CO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -365.11586038; eV | ||||
13-Apr-2023 | /hydride-formation PdMLPt(111)-(3x3)-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -264.75044818; eV | ||||
13-Apr-2023 | /outer-shell-CO2-activation PdMLPt(111)-(3x3)-H-CO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -287.79402685; eV |
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- 2102 Hubbard
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- 1745 Copper
- 1645 Heterogeneous catalysis
- 1510 Bader analysis
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- 1326 Gold
- 1325 Water molecules
- 1309 Ab initio calculations
- 1309 Ab initio molecular dynamics
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Method
- 4109 DFT