Research from John Keith's lab featured on the back cover of Chemical Science

  • By Ke Xu
  • 10 July 2018

An artistic depiction of research from John Keith's lab was featured on the back cover of Royal Society of Chemistry journal Chemical Science. Yasemin Basdogan, a PhD student in Keith’s lab, designed the back cover image, which shows several molecules reacting in a cross-shaped container slowly filling with a liquid.

Their study titled “A paramedic treatment for modeling explicitly solvated chemical reaction mechanisms” (DOI: 10.1039/C8SC01424H) analyzed a very complex chemical system called the Morita-Baylis Hillman reaction. Basdogan and Keith brought improvements to the modeling that allows better understanding of these types of chemical reactions that will impact areas of chemical engineering and chemistry. 

Chemistry World, a monthly chemistry news magazine published by the Royal Society of Chemistry, featured Basdogan and Dr. Keith’s work with a feature story titled “Errors in continuum solvent models unraveled at last.” The author Hannah Kerr writes:

"[Basdogan and Keith] showed that continuum solvent models do not describe local solvation effects very well. This can lead to mechanistic steps like proton shuttling and charge transfer being modeled poorly. As an alternative, [the researchers] developed a strategy that can be carried out by anyone with a general grasp of quantum chemistry.”

Written by Matt Cichowicz.

Read more here