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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_NiCu/Adsorption_energies/Ni3Cu-100 HCOO-hollow | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -183.45815495; eV | |||
 | 1-Mar-2024 | /RWGS_on_NiCu/Adsorption_energies/Ni3Cu-100 COOH-hollow | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -183.71693941; eV | |||
 | 1-Mar-2024 | /RWGS_on_NiCu/Adsorption_energies/Ni3Cu-100 H2O-top-Ni | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -170.94711520; eV | |||
 | 1-Mar-2024 | /RWGS_on_NiCu/Adsorption_energies/Ni3Cu-100 COH-hollow | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -175.94927025; eV | |||
 | 1-Mar-2024 | /RWGS_on_NiCu/Adsorption_energies/Ni3Cu-100 CO2-hollow | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -179.42252375; eV | |||
 | 1-Mar-2024 | /RWGS_on_NiCu/Adsorption_energies/Ni3Cu-100 H2-top-Cu | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -163.11294181; eV | |||
 | 1-Mar-2024 | /RWGS_on_NiCu/Adsorption_energies/Ni3Cu-100 H2-top-Ni | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -163.50191524; eV | |||
 | 1-Mar-2024 | /RWGS_on_NiCu/Adsorption_energies/Ni3Cu-100 H-hollow | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -160.06856296; eV | |||
 | 13-May-2025 | CH4 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -40.5175777784; Eh | |||
 | 12-Nov-2024 | /Pt4-C3N4 Pt4-C3N4-CH2+CHCH3_(σ_adsorption) | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -540.03039040; 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