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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/Pt/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -548.51402735; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Ag/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -543.41326575; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Pt/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -547.32218169; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Ag/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -542.74609757; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Au/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -543.60479163; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/nometal/7/b b | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -552.61650605; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/3/Pd/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -523.30166165; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/3/nometal/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -569.63516492; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/3/Ag/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -519.95714381; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/3/Rh/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -525.51575385; 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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