Fig. 4. Left: DOS and pDOS for both the valence and conduction bands of the pyCA–TiO₂ assembly obtained at the EH level of theory for the monodentate (black) and bidentate (red) attachment modes. The energy levels of the isolated pyCA are shown on the left. Right: Details of the DOS and pDOS for the conduction band of the pyCA–TiO₂ assembly. The LUMO and LUMO+1 for the adsorbate in the bidentate attachment mode obtained at the EH level of theory are also shown.