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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-8 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -192.49295973; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni100 CO2-top-3 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -192.38371447; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni100 CO2-top-1 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -192.54364776; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni111 O-hollow | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -202.01699321; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni111 H-hollow | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -198.73780164; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Energy_profiles/CO-dis CO-1 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -186.16443223; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Energy_profiles/CO-dis CO-8 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -186.59120960; eV | |||
 | 1-Mar-2024 | /Gas_phase HCOOH(g) | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -29.74819462; eV | |||
 | 25-Nov-2024 | /Tetracene/Dimers Dimer_BI | Ionut Octavian, Stan | GronOR; 23.00; under active development | NOCI | NOCI-Fragments | - | -1377.63891694; Eh | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni111 CO-hollow-1 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -211.36846351; 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