[DATASET] (TiO2)84 LIGAND DIPOLE EFFECT

Article: Impact of Surface Hydroxylation on the Structural and Electronic Properties of 2–3.5 nm Diameter Crystalline and Amorphous Titania Nanoparticlesç Cite: J. Phys. Chem. C 2025, 129, 6, 3299–3309 DATASET description Examples to perform optimization of structure with FHI-aims (.in) and GULP (.gin) Optimized structures located in structures_xyz.zip and the outputs of calculations in structures_out.zip