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Department of Chemistry, Graduate School of Science, Kyoto University 1 , Kyoto 606-8502,
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Isotopic substitution in water reveals intricate details of vibrational energy transfer and dephasing, offering a new lens into the interplay between intramolecular modes and their thermal environment.
Ditch the empirical fitting: sbml4md uses machine learning to extract parameters from molecular dynamics trajectories for accurate, "exact" simulations of nonlinear vibrational spectra in complex molecular liquids.
