Focusing on the development of models at the interface of experiment and theory, the Fredin group uses quantum chemistry to interrogate the chemical physics of catalytic materials and improve fundamental understanding of structure-activity relationships in catalytic processes. Our approach uses the recent advances in computing power and method development to increase the reliability of experimental comparison and theoretically predicted materials from atomic to nanoscale. Specifically, we use both local orbital and plane-wave basis set density functional theory (DFT) to develop models to investigate fundamental electronic processes, especially charge and energy transfer, electron transport, and catalytic reactivity, in complex electronic systems.
We are actively seeking graduate students for a range of materials chemistry calculation projects! In addition, we are recruiting undergraduate researchers for projects on amorphous materials and molecular photochemistry. Email Prof. Fredin if you are interested!