Research
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.
Last modified 31 July 2012