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/O_covered/Co/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -580.75367764; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Cu/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -575.85035706; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Cu/O_m O_m | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -580.13646260; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Co/O_m O_m | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -584.95280556; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Co/O O | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -582.88900749; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Cu/O O | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -577.32257764; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Ni/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -557.14033760; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Ru/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -561.59684241; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Ru/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -556.86597064; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Ru/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -561.28160931; eV |
Results 15261-15270 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