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Collection hits:
| Collection Name |
|---|
| Ti3C2O2 MXenes |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2026 | /PMo P00Mo03O09-0H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -3.58338521; Eh | |||
 | 23-Jul-2025 | /TiO2(110)/Amides/Acetamide/hollow_M5c-Obr config_3 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1134.90446208; eV | |||
 | 23-Jul-2025 | /TiO2(110)/Amides/Acetamide/top_M5c config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1135.15812323; eV | |||
 | 23-Jul-2025 | /TiO2(110)/Amides/Acetamide/top_M5c config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1135.18624910; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Co/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -537.80060656; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Pd/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -537.77194593; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Cu/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -534.96212313; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Co/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -538.87386038; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Cu/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -534.50843525; eV |
Results 103041-103050 of 103542 (Search time: 0.065 seconds).
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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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