Simulation data and analysis provenance for hydration and local coordination of copper and nickel at silica interfaces
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资源简介：
Archived release trajectories, WHAM/MBAR PMF tables, analysis scripts, geometry audit summaries, computational-provenance records and visualization movies supporting the manuscript. Raw LAMMPS/CSV data are retained in kcal/mol-based original units; manuscript reports kJ/mol. Missing raw umbrella CV timeseries and complete final VASP OUTCAR/CONTCAR are disclosed in README.
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Zenodo创建时间：
2026-11-01
