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/O14/Fe/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -549.48929153; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Ir/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -550.92851467; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Ru/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -551.42359771; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Fe/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -549.56733667; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Ir/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -551.34352902; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Ir/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -549.87036385; eV | |||
| 14-May-2026 | /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 | /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 | /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 | /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 |
Results 104181-104190 of 106051 (Search time: 0.065 seconds).
Discover
Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
- next >