Supplemental materials for:

"Solvation Structure and UV-Visible Absorption Spectra of the Nitrate Anion at the Air-Ice Interface by First Principles Molecular Simulations" 

Margaret L. Berrens, Zekun Chen, Kam-Tung Chan, Cort Anastasio, and Davide Donadio

Contents:

1)AIMD: 
Each folder in the AIMD folder contains the following for each system sample:
* CP2K input: CP2K input files used for First-principles MD simulations.
* pdb file for a pre-equilibrated bulk water or ice slab. Equilibration done using classical MD for 100 ns (described in our manuscript).
*xyz file for a pre-equilibrated bulk water or ice slab. Equilibration done using classical MD for 100 ns (described in our manuscript).

2)Metadynamics:
*CP2K input: CP2K input file for the well-tempered meta dynamics run 
*Plumed input: Plumed input file to use in conjunction with CP2K for the well-tempered meta dynamics run 
*Plumed output: (HILLS) Plumed output file that contains the the deposited Gaussians throughout the well-tempered metadynamics simulation generated by PLUMED.

3)TDDFT:
*Orca input: Orca input file for TDDFT calculations from a sample frame
*Orca output: Sample Orca output files from both an ice surface run and a solution run.