Visualizing Chemistry
Kyle Hall
Edelsys Codorniu-Hernández
Peter G. Kusalik
Sheelagh Carpendale
Overview
We leverage visualization to foster deep understanding of chemical systems. By developing innovate visualizations, we provide new perspectives on chemical data, and realize profound chemical insights. This interdisciplinary work between visualization and chemistry is resulting in both visualization and chemical publications. Moreover, this collaborative work is yielding scientific advancements of broad relevance as evidenced by our recently published paper in the Proceedings of the National Academy of Sciences (PNAS), a top-tier general science journal.
Publications
| Kyle Wm. Hall, Sheelagh Carpendale and Peter G. Kusalik. Evidence from mixed hydrate nucleation for a funnel model of crystallization. Proceedings of the National Academy of Sciences, 113(43):12041-12046, 2016. | ||
| Kyle Wm. Hall, Edelsys Codorniu-Hernández, Peter G. Kusalik and Sheelagh Carpendale. ERICAs: Enabling insights into ab initio Molecular Dynamics simulations. In 2015 IEEE Pacific Visualization Symposium (PacificVis), pages 105-109, April, 2015. | ||
| Edelsys Codorniu-Hernández, Kyle Wm. Hall, A. Daniel Boese, Daniel Ziemianowicz, Sheelagh Carpendale and Peter G. Kusalik. Mechanism of O(3P) Formation from a Hydroxyl Radical Pair in Aqueous Solution. Journal of Chemical Theory and Computation, 11(10):4740-4748, 2015. | ||
| Edelsys Codorniu-Hernández, Kyle Wm. Hall, Daniel Ziemianowicz, Sheelagh Carpendale and Peter G. Kusalik. Aqueous production of oxygen atoms from hydroxyl radicals. Phys. Chem. Chem. Phys., 16:26094-26102. The Royal Society of Chemistry, 2014. | ||