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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Apr-2021 | 1O-doped-Ni(100)-3x3-CH2CH2CH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -444.16851828; eV | |||
 | 13-Apr-2021 | Ni(100)-3x3-CH2CH2CH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -438.62262527; eV | |||
 | 13-Apr-2021 | Cu(100)-3x3-CH2CH(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -321.35742663; eV | |||
 | 13-Apr-2021 | NiO(100)-3x3-CH2CH(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -805.42599728; eV | |||
 | 13-Apr-2021 | 4O-doped-Ni(100)-3x3-CH2CH(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -463.09822906; eV | |||
 | 13-Apr-2021 | 3O-doped-Ni(100)-3x3-CH2CH(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -457.15535905; eV | |||
 | 13-Apr-2021 | 2O-doped-Ni(100)-3x3-CH2CH(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -451.30958165; eV | |||
 | 13-Apr-2021 | 1O-doped-Ni(100)-3x3-CH2CH(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -444.71245814; eV | |||
 | 13-Apr-2021 | Ni(100)-3x3-CH2CH(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -438.99109158; eV | |||
 | 13-Apr-2021 | Cu(100)-3x3-OCCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -279.54034287; eV |
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Subject
- 1065 Ab initio calculations
- 1065 Ab initio molecular dynamics
- 1065 Alkali cation
- 1065 Bivalent cation
- 1065 Cation
- 1065 Electrochemical H₂O reduction
- 1065 Explicit solvation
- 1065 Gold
- 1065 Hydrogen evolution
- 1065 NEB
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Method
- 2102 DFT