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Loreti, Alessandro
(2026)
Input and output data for multi-reference QM/MM non-adiabatic dynamics on NADH.
University of Bologna.
DOI 10.6092/unibo/amsacta/8743.
[Dataset]
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Archivio (inputs.tar.gz)
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Archivio (s-QMMM_outputs.tar.gz)
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Archivio (e-QMMM_outputs.tar.gz)
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Documento di testo(testo) (s-QMMM_e-QMMM_README.txt)
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Abstract
The dataset contains common input files and the 100 different starting conditions in the form of coordinates, velocities, and parametrized LVC Hamiltonians, as well as outputs extracted from both the s-QM/MM and e-QM/MM modes of an algorithm about multi-reference QM/MM non-adiabatic dynamics, implemented in COBRAMM and applied to the sub-100 fs energy transfer in NADH. The file s-QMMM_e-QMMM_README.txt describes in detail the internal structure of the dataset.
Abstract
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