LAWRENCE – A question that has eluded scientists for 200 years will be the object for study for a University of Kansas chemistry professor who received a prestigious award from the National Science Foundation.
Marco Caricato, assistant professor in the Department of Chemistry, was awarded a Faculty Early Career Development (CAREER) Award from the National Science Foundation for his research proposal “First Principles Evaluation of Optical Activity in Solids.” The award is the highest honor given by the NSF to young researchers.
Caricato will focus on chiral solids and their interaction with light, an effect known as optical activity. Chiral molecules and solids are objects that are nonsuperimposable mirror images of each other, such as right and left hands. Chiral molecules and supramolecular systems also play an important role in biology, as proteins and DNA are made out of chiral molecules (amino acids and sugars), and life has evolved around only one of the two possible mirror images (called enantiomers) for these molecules. Therefore, it is extremely important to be able to distinguish which enantiomer that researchers have in their samples (for drugs, only one enantiomer will be effective, while the other may even be dangerous).
One way to distinguish these mirror images is through their interaction with chiral light. Scientists have studied optical activity in chiral molecules and crystals for 200 years, and they are able to use this interaction effectively for sample analysis. Nevertheless, scientists have yet to understand the correlation between molecular structure and the electronic response to light. In other words, it is not possible to predict the magnitude and sign of the response by simply looking at the microscopic structure of the material.
“It is exciting to study a phenomenon that is still not quite well understood after so much time from its discovery. We are going to use sophisticated computer simulations to try to gain a chemically intuitive understanding of such structure-property relationship of matter,” Caricato said.
This project could have implications for materials science, as well. Chiral materials are becoming increasingly popular for applications in catalysis, molecular recognition and electronics. Caricato will use theoretical simulations to develop first principles quantum mechanical methods for the calculation of optical rotation.
Caricato will receive $625,000 over the next five years to support his research as well as an outreach program to bring computational chemistry into high school classrooms in Kansas.
With this award, the Department of Chemistry now counts 14 CAREER Award recipients in its current faculty, reflecting a notably high success rate in applications for this award.
“Professor Caricato’s state-of the art research in using quantum chemistry to explain and predict the properties of materials complements very well KU’s already strong efforts in computational chemistry,”…