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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/Ni_structures Ni-bulk | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -23.48547594; eV | |||
 | 1-Mar-2024 | /Metal_structures/Ni_structures Ni14-15 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -45.07402773; eV | |||
 | 1-Mar-2024 | /Metal_structures/Cu_structures Cu-bulk-4 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -14.88984444; eV | |||
 | 1-Mar-2024 | /Metal_structures/Ni_structures Ni19-m10 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -66.34066193; eV | |||
 | 1-Mar-2024 | /Metal_structures/Ni_structures Ni38-m20 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -128.97056481; eV | |||
 | 1-Mar-2024 | /Metal_structures/Ni_structures Ni38-m10 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -146.74135802; eV | |||
 | 1-Mar-2024 | /Metal_structures/Ni_structures Ni6-15 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -17.31221319; eV | |||
 | 1-Mar-2024 | /Metal_structures/Ni_structures Ni13-1 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -48.80288487; eV | |||
 | 1-Mar-2024 | /Metal_structures/Ni_structures Ni6-5 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -18.29727661; eV | |||
 | 1-Mar-2024 | /Metal_structures/Ni_structures Ni23 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -94.56206339; 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