Search
Add filters:
Use filters to refine the search results.
Collection hits:
| Collection Name |
|---|
| Ti3C2O2 MXenes |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Fe/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -539.87028386; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/2/Ru/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -516.13237335; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Cu/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -534.96212313; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Co/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -538.87386038; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Co/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -538.65932267; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Cu/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -534.76153209; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Cu/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -533.85885110; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Co/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -537.80060656; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Co/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -538.89923814; eV |
Results 12621-12630 of 15386 (Search time: 0.008 seconds).
Discover
Subject
- 748 Reaction mechanisms
- 705 Density functional calculations
- 684 Homogeneous catalysis
- 529 Copper
- 372 Cross-coupling
- 327 Photocatalysis
- 322 Halides
- 322 Nickel
- 310 C-H activation
- 294 Imine Condensation
- next >
Calculation type