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-2022 | Ag-3O-1Ce3-32 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -853.22279734; eV | ||||
7-Mar-2023 | /110/nd/substitutional/vacancy adsorbates-on_vac-no-n | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -580.45025050; eV | ||||
7-Mar-2023 | /100/surf_vac/substitutional/same_row xps | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -946.61069283; eV | ||||
7-Mar-2023 | /100/surf_vac/substitutional/same_row adsorbates-on_mn-hno-o | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -861.40126855; eV | ||||
7-Mar-2023 | /100/surf_vac/substitutional/same_row adsorbates-on_vac-hno-o | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -861.72287918; eV | ||||
7-Mar-2023 | /100/surf_vac/substitutional/same_row adsorbates-on_vac-nh3 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -865.04016689; eV | ||||
7-Mar-2023 | /100/surf_vac/substitutional/next_row adsorbates-on_mn-no-o | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -856.51643401; eV | ||||
7-Mar-2023 | /100/surf_vac/substitutional/next_row adsorbates-on_vac-o2 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -855.66248445; eV | ||||
7-Mar-2023 | /100/surf_vac/neighboring/mos2 adsorbates-on_mn-nh3 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -875.35192239; eV | ||||
7-Mar-2023 | /100/surf_vac/neighboring/mos2 adsorbates-on_vac-o2 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -866.86243264; eV |
Results 3231-3240 of 3665 (Search time: 0.004 seconds).
Discover
Subject
- 1387 Ceria
- 1387 Configurational sampling
- 1387 DFT+U
- 1387 Polarons
- 1387 Reducible oxide
- 1387 SAC
Method
- 3665 DFT