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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 Cu2Ni30-dispersed | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -171.24209063; eV | |||
 | 1-Mar-2024 | /Metal_structures/NiCu_structures Ni3Cu-100 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -156.17915250; eV | |||
 | 1-Mar-2024 | /Metal_structures/NiCu_structures NiCu-tetra | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -18.20411735; eV | |||
 | 1-Mar-2024 | /Gas_phase HCOOH(g)-CO-stretching-m20 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -27.17495016; eV | |||
 | 1-Mar-2024 | /Gas_phase HCOOH(g)-CO-stretching-m15 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -28.54049020; eV | |||
 | 1-Mar-2024 | /Metal_structures/Cu_structures Cu38-m10 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -108.48229382; eV | |||
 | 1-Mar-2024 | /Metal_structures/NiCu_structures Ni3Cu-cubic | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -20.00053714; eV | |||
 | 1-Mar-2024 | /Metal_structures/NiCu_structures Ni36Cu15 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -204.16394155; eV | |||
 | 1-Mar-2024 | /Metal_structures/NiCu_structures Ni12Cu2 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -50.42470774; eV | |||
 | 1-Mar-2024 | /Metal_structures/Cu_structures Cu38-10 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -109.77573637; 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