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 ofContinue reading “Our study on vibrational spectroscopy calculations for layered framework materials is now out in Journal of Chemical Theory and Computation!”
Author Archives: ekinesmebas
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 analyzeContinue reading “Robust computational protocol for computing and analyzing the vibrational spectra of layered framework materials”