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 and machine-learned energy functions, and methods that separate sampling conformational space and determining the data for spectral analysis such as map-based techniques.
Keywords: Machine Learning; Molecular Dynamics; Quantitative Simulations; Vibrational Spectroscopy.
Copyright 2022 Markus Meuwly. License: This work is licensed under a Creative Commons Attribution 4.0 International License.