[DATASET] Ab Initio Atomistic Thermodynamics at Nanoscale, TiO2 Nanostructures
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Project: Size-Dependent Ab Initio Atomistic Thermodynamics from Cluster to Bulk: Application to Hydration of Titania Nanoparticles J. Phys. Chem. Lett. 2024, 15, 32, 8240–8247 DOI: https://doi.org/10.1021/acs.jpclett.4c01531 Code: FHI-aims Hydrated (TiO2)16 Optimized structures are in file named structures16.zip in xyz format FHI-aims outputs are included in outputs 16.zip
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Zenodo创建时间：
2025-04-09
