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/nometal/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -569.75920271; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Pt/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -579.41124308; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/nometal/O_m O_m | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -574.38937687; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Pt/O_m O_m | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -583.41276512; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/nometal/O O | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -571.83936442; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Pt/O O | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -580.71502963; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Rh/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -515.16927986; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/nometal/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -549.35850530; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/nometal/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -500.43764013; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Rh/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -510.85650978; eV |
Results 15351-15360 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