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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_rate/08 20ns | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_7_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -269.63526342; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_8_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -262.04037018; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_7_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -267.99746280; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_7_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -270.89218600; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_5_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -277.97230269; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_5_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -281.52937582; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_23_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -154.92184087; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_2_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -305.06072631; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_18_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -191.37503418; eV |
Results 2341-2350 of 6322 (Search time: 0.003 seconds).
Discover
Calculation type
Method
- 878 DFT