Supporting material for "Hydration-dependent exciton-phonon coupling in a metal-organic framework photocatalyst"

Hydration-dependent exciton-phonon coupling in SU-101 Article DOI: 10.1038/s41467-026-76097-z This is a repository dedicated to the work on exciton-phonon coupling in SU-101 with different Bi coordination environments. In this work, we use ab initio GW and Bethe-Salpether equation to compute excited-state properties of SU-101, and treat exciton-phonon coupling with a finite difference method. We synthesize SU-101 with different water loadings, and measure its photoluminescence emission and UV-Vis absorption spectra. This repository includes: cifs/ A folder containing the relaxed cif files. relax/ A folder containing information on the structure relaxation calculation and parameter convergence. bands/ A folder containing the band structure data. balign/ A folder containing the data necessary for band alignment w.r.t. vacuum (in pores). phonons/ A folder containing the phonon data via finite differences, including the sampled 10 configurations to be evaluated at a higher level of theory. The code used for phonon calculations belongs to another group and is not openly available. gwbse/ A folder containing the necessary script for setting up BerkeleyGW GW/BSE calculations, and the collected GW/BSE data as well as plots. Convergence tests data included. exp/ A folder containing all the experimental data and plots. post_processing/ A folder containing all the scripts utilized for post processing, with the exception of the two-particle correlation function that belongs to another group and is not openly available. Additional .gif files correspond to the phonon modes referenced in Fig. 3 of the manuscript. The codes that are not openly available could be provided upon request to the original authors.