Computational Vibrational Spectroscopy
DOI:
https://doi.org/10.2533/chimia.2022.589Keywords:
Vibrational Spectroscopy, Machine Learning, Molecular Dynamics, Quantitative SimulationsAbstract
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.
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Scientific Articles
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Copyright (c) 2022 Markus Meuwly

This work is licensed under a Creative Commons Attribution 4.0 International License.