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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2023 | /adsorption/CoMnO/CH top2tofcc_Co | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -562.27583150; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/H top2tofcc_Co | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -553.63934032; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/C hcptobrg_Co | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -558.49434736; eV | |||
| 6-Sep-2023 | /adsorption/Co/C2H4 brg | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -469.63212074; eV | |||
| 6-Sep-2023 | /adsorption/MnO/CH2 brg | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -512.03079135; eV | |||
| 6-Sep-2023 | /adsorption/Co/CH2 hcp | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -453.25576713; eV | |||
| 6-Sep-2023 | /slab MnO | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -494.97375324; eV | |||
| 6-Sep-2023 | /NEB/Co_site_on_CoMnOx CH2+CH2toC2H4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -582.26375731; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/CH Mntofcc_Co | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -562.18940575; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/H O | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -553.49126786; eV |
Results 31-40 of 980 (Search time: 0.0 seconds).