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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/Energy_profiles/HCO-form HCO-2 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -189.13705116; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Energy_profiles/COOH-dis COOH-2 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -196.07070984; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Energy_profiles/COH-form COH-7 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -189.38388973; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Energy_profiles/H2-dis H2-5 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -176.86805966; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Energy_profiles/HCO-form HCO-3 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -188.81909562; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Energy_profiles/OH-form OH-6 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -180.12690462; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni111 CO-hollow-3 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -210.35138389; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Energy_profiles/HCO-form HCO-7 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -189.98916082; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Energy_profiles/HCO-form HCO-1 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -189.45363254; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Energy_profiles/H2-dis H2-4 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -176.67949410; 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