[DATASET] C-doped TiO2 Nanostructures
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The data compiled in thsi folder correspond to a project published in Phys. Chem. Chem. Phys. (DOI: https://doi.org/10.1039/D2CP02455A). This is a computational study using DFT as implemented in FHI-aims. The attached files are: control.in - technical aspect to run calculations with FHI-aims .out files - outputs of the optimization .in files - relaxed structures The notation employed is associated with the place where the doping is carried out. Further details can be found in the manuscript
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Zenodo创建时间：
2025-04-09
