TY - JOUR AU - Meuwly, Markus PY - 2022/06/29 Y2 - 2024/03/29 TI - Computational Vibrational Spectroscopy JF - CHIMIA JA - Chimia VL - 76 IS - 6 SE - Scientific Articles DO - 10.2533/chimia.2022.589 UR - https://www.chimia.ch/chimia/article/view/2022_589 SP - 589-593 AB - <p>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.</p> ER -