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).