Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Mar-2024 | /Metal_structures/NiCu_structures Ni12Cu1 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -46.51786381; eV | |||
 | 1-Mar-2024 | /Metal_structures/Cu_structures Cu19-m15 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -42.63936465; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni100 CO-OH-hollow | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -197.55705520; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni100 H2O-top | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -184.15544477; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Adsorption_energies/Ni100 H-hollow | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -177.34986978; eV | |||
 | 1-Mar-2024 | /Metal_structures/NiCu_structures Ni20Cu23 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -152.36557466; eV | |||
 | 1-Mar-2024 | /Metal_structures/NiCu_structures NiCu-111 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -293.72294390; eV | |||
 | 1-Mar-2024 | /Metal_structures/NiCu_structures NiCu-hexa | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -9.14615008; eV | |||
 | 1-Mar-2024 | /Gas_phase HCOOH(g)-CO-stretching-5 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -29.67694413; eV | |||
 | 1-Mar-2024 | /Metal_structures/Cu_structures Cu38-m5 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -111.56218780; eV |
Results 1171-1180 of 2579 (Search time: 0.001 seconds).
Discover
Subject
- 218 Polyoxometalates
- 116 Adsorption
- 91 Fullerenes
- 77 Boron
- 77 Vanadium
- 68 Protonation
- 68 Vanadates
- 61 Bioinorganic chemistry
- 61 Biological activity
- 58 Epoxidation
- next >
Date issued
- 3 2016