Robust computational protocol for computing and analyzing the vibrational spectra of layered framework materials

We are excited to announce that the preprint of our manuscript “Robust Computation and Analysis of Vibrational Spectra of Layered Framework Materials Including Host-Guest Interactions” is now available on ChemRxiv https://doi.org/10.26434/chemrxiv-2024-x8vt1! In this study, we devise robust computational settings for the AIMD-based vibrational spectra of COF-1, and we present a strategy to dissect and analyze the spectra, facilitating the monitoring of particular bands.