Supplemental materials for: "Bathochromic Shift in the UV-Visible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations" Fernanda C. Bononi, Zekun Chen, Dario Rocca, Oliviero Andreussi, Ted Hullar, Cort Anastasio, Davide Donadio Accepted for publication on the Journal of Physical Chemistry A Contents: 1) Abs/ML: * Data: reference TDDFTcalculations + Two LASSO models + aligned, hydrogen-excluded coordinates for phenol and guaiacol. * Input-files: All the other input files for TDDFT calculations. * Demo calculations: python scripts for LASSO model developments, predictions with pretrained model and sample calculations (add other small scripts here if you want) for other parts. 2)Classical MD: * Free Energy: LAMMPS files used for free energy of solvation/adsorption calculations * Production: LAMMPS files used for production runs on the ice surface for both phenol and guaiacol. 3)FPMD: * CP2K input: CP2K input files used for First-principles MD simulations in solution and on the ice surface for both phenol and guaiacol. * ice_slab.pdb: pdb file for a pre-equilibrated ice slab containing 192 water molecules. Equilibration done using classical MD for 100 ns (described ou our manuscript).