Check out our paper at https://doi.org/10.1021/acs.jctc.4c01021. Our study proposes a robust computational workflow for dissecting the vibrational spectra of layered framework materials into contributions from the guest (solvent) molecules, molecular components of the material, and the bonds connecting them. We also give a detailed overview on the optimal settings for calculating AIMD-based vibrational spectra of framework materials.
Computational chemistry and physics