Open AccessComputational Vibrational Spectroscopy
Author(s) -
Markus Meuwly
Publication year - 2022
Publication title -
chimia
Language(s) - Uncategorized
Resource type - Journals
SCImago Journal Rank - 0.387
H-Index - 55
eISSN - 2673-2424
pISSN - 0009-4293
DOI - 10.2533/chimia.2022.589
Subject(s) - spectroscopy , vibrational energy , statistical physics , molecule , sampling (signal processing) , phase space , gas phase , chemical physics , physics , computer science , computational physics , computational chemistry , chemistry , optics , thermodynamics , quantum mechanics , detector
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.