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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 C-O-hollow | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -186.69221188; eV | |||
 | 1-Mar-2024 | /Metal_structures/NiCu_structures Ni36Cu11 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -189.91254156; eV | |||
 | 1-Mar-2024 | /Metal_structures/NiCu_structures Ni11Cu3 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -48.95474582; eV | |||
 | 1-Mar-2024 | /Gas_phase HCOOH(g)-CO-stretching-m5 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -29.65361481; eV | |||
 | 1-Mar-2024 | /Gas_phase HCOOH(g)-CO-stretching-m10 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -29.29815814; eV | |||
 | 1-Mar-2024 | /Metal_structures/Cu_structures Cu14-10 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -33.89430922; eV | |||
 | 1-Mar-2024 | /Metal_structures/Cu_structures Cu19-5 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -50.80639004; eV | |||
 | 1-Mar-2024 | /Metal_structures/Cu_structures Cu6-10 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -11.80143938; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni100 C-hollow | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -179.07849616; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni100 CO2-top | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -192.64375726; eV |
Results 1201-1210 of 2579 (Search time: 0.001 seconds).
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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