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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/O_covered/Ag/NoH/bader/vaspkit.1.5.1/examples/ZnO_optimization ZnO_optimization | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 07 2018 02:38:49) complex | Geometry optimization | DFT | - | -18.25737359; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/8/Os/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -576.98362495; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/8/Co/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -572.62721117; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Ir/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -584.52313716; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Ir/hollowm hollowm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -585.22337934; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Ag/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -573.59446962; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Ir/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -583.09560047; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Ir/O_m O_m | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -587.06186985; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Ir/O O | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -584.59934062; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Pd/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -579.35716137; 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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