Development of ReaxFF force field for polyoxomolybdates
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This dataset contains representative DFT calculations used to build the training set for the development of a polyoxomolybdate ReaxFF force field. It also includes relevant ReaxFF molecular dynamics simulations in which the developed force field is employed, as well as reference ab initio CPMD simulations (5 ps) for [Mo6] and [Mo7] systems.
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Zenodo创建时间：
2026-04-25
