[DATASET] Ab Initio Atomistic Thermodynamics at Nanoscale, TiO2 Nanostructures
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下载链接：
https://zenodo.org/record/15185985
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资源简介：
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
创建时间：
2025-04-10
