[DATASET] (TiO2)84 LIGAND DIPOLE EFFECT
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下载链接：
https://zenodo.org/record/15188501
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资源简介：
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
创建时间：
2025-04-10
