Machine learning photodynamics decode multiple singlet fission channels in pentacene crystal
收藏DataCite Commons2025-01-31 更新2025-05-07 收录
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https://springernature.figshare.com/articles/dataset/Machine_learning_photodynamics_decode_multiple_singlet_fission_channels_in_pentacene_crystal/28082003/1
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资源简介：
Absorption calculations results of herringbone and parallel dimers in the pentacene crystal.
Atomic coordinates of optimized ground-state minima, S2/S1 minimum energy conical intersections, and interpolation structures of pentacene dimers.
RESP point charges, traning data and neural network modes for the pentacene dimers; initial conditions and the full trajectory data of the machine learning photodynamics simulations for pentacene dimers.
提供机构：
figshare
创建时间：
2025-01-31
