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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/convex_hull_o_coverage/4/Cu/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -531.71298908; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/4/nometal/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -569.63518979; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/2/Fe/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -514.52563387; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/2/Ir/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -515.94493243; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/4/Os/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -539.40346287; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/4/Ru/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -538.15538722; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/4/Fe/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -536.50238273; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/4/Ir/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -537.82216779; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/1/Co/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -502.44158828; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/1/Pd/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -501.50134349; eV |
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- 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
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