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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 19-Jan-2022 | /benchmark-C4-hydrocarbons Ni(100)-3x3-Clean-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -368.75094723; eV | |||
![]() | 19-Jan-2022 | /benchmark-C4-hydrocarbons Ni(100)-3x3-Clean-BEEF | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -289.90212216; eV | |||
![]() | 19-Jan-2022 | /benchmark-CO-adsorption 1O-doped-Ni(100)-3x3-PBE-CO-bridge | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -391.37382968; eV | |||
![]() | 18-Oct-2020 | Cu(100)-E-007 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -47.56094548; eV | |||
![]() | 18-Oct-2020 | Cu(100)-E-011 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -47.56420173; eV | |||
![]() | 18-Oct-2020 | Cu(100)-E-014 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -47.56757649; eV | |||
![]() | 18-Oct-2020 | Cu(100)-E-013 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -47.56636910; eV | |||
![]() | 18-Oct-2020 | Cu(100)-E-012 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -47.56524338; eV | |||
![]() | 18-Oct-2020 | Cu(111)-E-011 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -47.80979983; eV | |||
![]() | 18-Oct-2020 | Cu(111)-E-009 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -47.80798671; eV |
Results 2641-2650 of 5325 (Search time: 0.003 seconds).
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Subject
- 4163 Electrochemical CO₂ reduction
- 2449 Explicit solvation
- 2127 Hubbard
- 1782 Copper
- 1646 Heterogeneous catalysis
- 1604 Alkali cation
- 1511 Bader analysis
- 1390 Cation
- 1378 Ab initio molecular dynamics
- 1353 Ab initio calculations
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Date issued
- 1 2020
Method
- 5324 DFT