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Computational Vibrational Spectroscopy

Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas- and the condensed-phase. This contribution summarizes efforts from computer-based methods to gain insight into the relationship between structure and spectroscopic response. Methods for this purpose include physics-based empirical energy functions, machine-learned force fields, and methods that separate sampling conformational space and determining the data for spectral analysis such as map-based approaches.