Multi-reference QM/MM nonadiabatic dynamics with quantum nuclei in explicit environment: implementation in COBRAMM and application to the sub-100 fs energy transfer in NADH
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资源简介：
The dataset contains input files for the 100 different starting conditions alongside several outputs extracted from both the s-QMMM and e-QMMM versions of the algorithm. The "dataset_structure.txt" describes in detail the internal structure of the dataset.
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Zenodo创建时间：
2026-08-03
