News and Development
>News and Development>
View
| Title | Computational Vibrational Spectroscopy | ||||
| Date | 2024-03-18 | Attachment | , , , , , , , , | ||
Computational Vibrational SpectroscopyMeuwly, M (Meuwly, Markus) Chimia, 2022, Volume 76, pp. 589-593. 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. |
|||||
