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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 Ni37 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -156.66480997; eV | |||
 | 1-Mar-2024 | /Metal_structures/Cu_structures Cu-bulk-m3 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -14.89748009; eV | |||
 | 1-Mar-2024 | /Metal_structures/Cu_structures Cu-bulk-m4 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -14.88075882; eV | |||
 | 1-Mar-2024 | /Metal_structures/Ni_structures Ni38-25 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -136.02414717; eV | |||
 | 1-Mar-2024 | /Metal_structures/Ni_structures Ni111-small | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -194.69795149; eV | |||
 | 1-Mar-2024 | /Metal_structures/Ni_structures Ni38-15 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -144.77552083; eV | |||
 | 1-Mar-2024 | /Metal_structures/Ni_structures Ni38-m15 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -140.04233848; eV | |||
 | 1-Mar-2024 | /Metal_structures/Ni_structures Ni14-5 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -47.73947603; eV | |||
 | 1-Mar-2024 | /Metal_structures/Ni_structures Ni6-25 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -15.89261683; eV | |||
 | 1-Mar-2024 | /Metal_structures/Ni_structures Ni6-m5 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -18.24879711; 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