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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni100 CO2-top-2 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -192.34983610; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni111 CO2-top | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -217.80564556; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni100 HCOO-top-hollow | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -196.65280775; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni100 CO-O-hollow | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -193.81965775; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni100 C-hollow-3 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -177.99435422; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni100 HCOOH-top | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -199.62038742; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni100 HCO-hollow | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -189.57334613; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni100 O-hollow | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -176.94312250; eV | |||
 | 1-Mar-2024 | /Metal_structures/NiCu_structures Cu4Ni28-dispersed | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -167.56055073; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni100 H2-top | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -176.63716073; 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