Development of ReaxFF force field for polyoxomolybdates
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资源简介：
This Dataset contains representative DFT calculations for building the training set for the polyoxomolybdate development. The optimized force field parameters in the ffield file and representive ReaxFF MD simulations of different systems. Also the ab initio CPMD 5 ps simulations of Mo6 and Mo7 systems have also been included.
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Zenodo创建时间：
2026-04-24
