My laboratory uses computation to predict the properties and reactions of unstable or novel chemical species. In my papers, I typically report both new predictions of chemical behavior and the validation of my theoretical approaches against experimental data. The majority of my Macalester publications have focused on chemical reactions in the troposphere. The short lifetimes of many chemical species in the atmosphere make direct experimental probes of their behavior difficult. Computation therefore plays a key role in predicting behavior not amenable to direct experimental measurement. At the same time, I seek to design simulations that lead to experimentally testable results like product distributions. This has required expertise both in quantum chemistry-that is, the prediction of the intrinsic stability of species-and in reaction rate theory-that is, the prediction of how species are transformed as energy becomes available to them. Using a variety of theoretical methodologies enables my students and me to tackle interesting and important problems in atmospheric chemistry.

I also collaborate with experimentalists both at Macalester and at other institutions. Contemporary quantum chemistry enables us to make reasonable predictions for an enormous variety of systems. Since earning tenure I have worked with colleagues in synthetic organic chemistry and in molecular spectroscopy. These joint projects have been both intellectually stimulating and fruitful in terms of publications and publishable results.

I have involved Macalester undergraduates extensively in all of this work. By employing a variety of theoretical techniques and by collaborating with a variety of experimental laboratories, I expose my students to some of the power and breadth of computational chemistry. I do not expect all of my students to duplicate my career path, but I do intend to give them an authentic and intellectually engaging experience of chemical research.

A complete list of publications may be found here.

Back to my home page!

Last modified 31 July 2012