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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/Pd/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -546.94921028; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Pd/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -546.27357009; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Co/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -548.30159870; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Ag/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -543.56979990; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Au/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -544.74613090; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Pt/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -548.11468763; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Au/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -544.43874598; 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/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/O14/Au/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -544.66340764; eV |
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Subject
- 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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