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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Ir/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -540.01297915; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Fe/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -538.79318824; eV | |||
| 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/O13/Ir/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -541.49481848; 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/convex_hull_o_coverage/nometal/5/b b | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -534.13896707; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/nometal/7/b b | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -552.61650605; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/nometal/5/a a | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -536.18351220; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/nometal/7/a a | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -554.72702629; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/nometal/6/a a | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -546.48891088; eV |
Results 12771-12780 of 15386 (Search time: 0.01 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