Simulations of IR spectroscopy of PbS nanocrystals
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This dataset contains the machine-learned force field and dipole algorithms used to evaluate the IR spectrum of the Pb19S6(butyrate)26 nanocrystal. It also contains an example of the nanocrystal geometry and the dipole moment from the NVE simulation used to evaluate the IR signal.
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figshare创建时间：
2024-03-26
