As part of this project, I designed novel visualizations to empower computational chemists to explore and understand aqueous phase hydroxyl radical chemistry. My work focused on a few different aspects of visualizing chemical simulations, including ways to project space and to represent dynamic information about atoms. I also explored strategies for combining atomic trajectories with electronic scalar field data. In case you were wondering why do we care so much about hydroxyl radicals and their reactions… Hydroxyl radicals are relevant to atmospheric chemistry, nuclear infrastructure, and biological processes, such as oxidative stress and cancer.
My work on radicals and visualizing related simulations resulted in several publications. Check out the papers.
https://doi.org/10.1039/C4CP02959C
https://doi.org/10.1021/acs.jctc.5b00783
https://doi.org/10.1109/PACIFICVIS.2015.7156364
Kyle Wm. Hall 