Computational Vibrational Spectroscopy

Meuwly, Markus. (2022) Computational Vibrational Spectroscopy. Chimia, 76 (6). p. 589.

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Official URL: https://edoc.unibas.ch/93164/

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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.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly)
UniBasel Contributors:Meuwly, Markus
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:Swiss Chemical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:16 Feb 2023 10:31
Deposited On:16 Feb 2023 10:31

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