Data-MC/MD/BOMD-ZIF8
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资源简介：
Input files, topologies, atomic parameters and initial coordinates for Monte Carlo (MC), Molecular Dynamics (MD), Born-Oppenheimer Molecular Dynamics (BOMD) of ZIF-8 accounting for different chemical composition of the nanoparticle surface and unit cells. On August 19th, 2022, the previous data deposited on Zenodo (https://doi.org/10.5281/zenodo.6527694<strong>) </strong>was modified to include Cartesian coordinates for QM-optimized clusters of ZIF-8 surface sites.
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Zenodo创建时间：
2022-05-07
