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Bathochromic shift in the UV-visible absorption spectra of phenols at ice surfaces: insights from first-principles calculations

Fernanda C. Bononi1*, Zekun Chen1*, Ted Hullar2*, Dario Rocca3*, Oliviero Andreussi4*, Cort Anastasio2*, Davide Donadio1*

1 Department of Chemistry, University of California, Davis, CA 95616, USA

2 Department of Land, Air and Water Resources, University of California, Davis, CA 95616, USA

3 Université de Lorraine, CNRS, LPTC, F-54000, Nancy, France

4 Department of Physics, University of North Texas, Denton, TX 76203, USA

* Corresponding authors emails: fcbononi@ucdavis.edu, zkuchen@ucdavis.edu, thullar@ucdavis.edu, dariorocca@gmail.com, oliviero.andreussi@unt.edu, canastasio@ucdavis.edu, ddonadio@ucdavis.edu
DOI10.24435/materialscloud:3n-by [version v1]

Publication date: Oct 14, 2020

How to cite this record

Fernanda C. Bononi, Zekun Chen, Ted Hullar, Dario Rocca, Oliviero Andreussi, Cort Anastasio, Davide Donadio, Bathochromic shift in the UV-visible absorption spectra of phenols at ice surfaces: insights from first-principles calculations, Materials Cloud Archive 2020.123 (2020), doi: 10.24435/materialscloud:3n-by.


Some organic pollutants in snowpack undergo faster photodegradation than in solution. One possible explanation for such effect is that their UV-visible absorption spectra are shifted toward lower energy when the molecules are adsorbed at the air-ice interface. However, such bathochromic shift is difficult to measure experimentally. Here we employ a multiscale/multimodel approach that combines classical and first-principles molecular dynamics, quantum chemical methods and statistical learning to compute the light absorption spectra of two phenolic molecules in different solvation environments at the relevant thermodynamic conditions. Our calculations provide an accurate estimate of the bathochromic shift of the lowest-energy UV-visible absorption band when these molecules are adsorbed at the air-ice interface, and they shed light into its molecular origin.

Materials Cloud sections using this data

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File name Size Description
1.2 KiB Overview of the materials provided
170.1 MiB LAMMPS input files for free energy calculations in solution and on ice and for production runs on ice.
127.5 KiB Input files for TDDFT calculations, reference TDDFT calculations, hydrogen-excluded coordinates for phenol and guaiacol, python scripts for LASSO model developments and examples of calculations.
410.3 KiB CP2K input files used for first-principles MD simulations in solution and on the ice surface and a pdb file for a pre-equilibrated ice slab containing 192 water molecules.


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference
F. C. Bononi, Z. Chen, T. Hullar, D. Rocca, O. Andreussi, C. Anastasio, D. Donadio, Journal of Physical Chemistry A (accepted)


absorption spectra ice water phenol guaiacol

Version history:

2020.123 (version v1) [This version] Oct 14, 2020 DOI10.24435/materialscloud:3n-by