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| 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/Ni/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -547.19793523; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Rh/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -549.81324559; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Rh/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -549.39622375; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Cu/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -544.35235713; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Ni/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -546.38351759; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Rh/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -548.46899428; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Rh/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -549.54730966; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Cu/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -544.35104110; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Ni/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -546.77188438; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/7/Pt/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -563.54342230; eV |
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- 748 Reaction mechanisms
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- 684 Homogeneous catalysis
- 529 Copper
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- 322 Halides
- 322 Nickel
- 310 C-H activation
- 294 Imine Condensation
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