Computational Vibrational Spectroscopy

Authors

  • Markus Meuwly Department of Chemistry, University of Basel, Klingelbergstrasse 80 , CH-4056 Basel, Switzerland,

DOI:

https://doi.org/10.2533/chimia.2022.589

Keywords:

Machine Learning, Molecular Dynamics, Quantitative simulations, Vibrational spectroscopy

Abstract

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.

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Published

2022-06-29

How to Cite

[1]
M. Meuwly, Chimia 2022, 76, 589, DOI: 10.2533/chimia.2022.589.