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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Mar-2024 | /Metal_structures/NiCu_structures Ni12Cu1 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -46.51786381; eV | |||
 | 1-Mar-2024 | /Gas_phase HCOOH(g)-CO-stretching-5 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -29.67694413; eV | |||
 | 1-Mar-2024 | /Metal_structures/Cu_structures Cu38-m5 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -111.56218780; eV | |||
 | 1-Mar-2024 | /Metal_structures/Cu_structures Cu19-m15 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -42.63936465; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni100 CO-OH-hollow | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -197.55705520; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni100 CO-H-hollow | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -190.24583268; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni100 H-hollow | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -177.34986978; eV | |||
 | 1-Mar-2024 | /Metal_structures/NiCu_structures Ni36Cu27 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -242.74894093; eV | |||
 | 1-Mar-2024 | /Metal_structures/NiCu_structures Ni20Cu23 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -152.36557466; eV | |||
 | 1-Mar-2024 | /Metal_structures/NiCu_structures Ni17Cu18 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -123.71979293; eV |
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Subject
- 218 Polyoxometalates
- 116 Adsorption
- 91 Fullerenes
- 77 Boron
- 77 Vanadium
- 68 Protonation
- 68 Vanadates
- 61 Bioinorganic chemistry
- 61 Biological activity
- 58 Epoxidation
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Date issued
- 3 2016