I am currently working on a project that I started as a Humboldt Fellow with Lorenz Cederbaum, tracing the dynamics of impulsively excited (kicked) electrons in real time and space.  This is an exciting topic right now because new light sources (HHG and XFEL) are promising the time and energy resolution necessary to follow purely electronic motion on attosecond time scales.  This is much in parallel to the way the emergence of femtochemistry has let us look at nuclear motions in real time.  Such studies are fundamental building blocks in understanding some of the most interesting and timely topics of chemistry, the way energy and charge move through complex materials, which is what I plan to spend my life studying.

I have serious interests in both research and pedagogy and what I focus on depends mostly on where I end up.  Like many of my classmates in graduate school at Berkeley, I did my BS in a smaller department (Saint Louis University), where each student got quite a lot of attention from the faculty.  I really appreciated this environment, and I have always liked to teach, starting already in my sophomore year of college.  I even assembled a short course on electronic structure theory for grad-student and post-doc colleagues, that I delivered twice, upon request, once at Northwestern University and once at the Universität Heidelberg.  A course like this is a must these days because electronic structure theory is hard to escape, even for a bench chemist, and there is so much to beware of!

---

Academic Interests in Brief:

       It would be impossible to cover all my interests here without making some extremely boring list, so I'll try to give the big picture briefly (click the cartoon for a page with more detail).
       There is a lot that goes on between the time a photon makes an excitation on a chromophore and the time at which much of that energy has dissipated, resulting in trapped, separated charges, whose eventual recombination in a redox reaction stores solar energy as chemical energy.  Some of what goes on cannot be handled without considering the detailed electronic structure of the systems at play, but then much of this detail is lost in the coarse thermodynamics of it all (which, of course, depends sensitively on the heights of the individual microscopic barriers, but not necessarily on the precise timing of all the "cogs" in the "machine").  Before we can even think about detailed simulations of such complicated processes, we need to develop high-accuracy electronic structure methods that can scale to large systems, and then systematically bridge the gap to where degrees of freedom start behaving classically (rather than just imposing a classical bath).
       So that is the really big picture.  More realistic goals for scaling up electronic structure methods in the near future are to develop methods that can:

• compute intermolecular forces precisely and efficiently enough to be useful in the solution phase.
• handle the complex electronic structure at the surfaces of insulators and semiconductors.

These are interesting chemical problems in their own right, as solvent has a large degree of influence over the chemical activity of solutes.   The reactions of surface adsorbed species are of interest in catalysis of reactions used in industry and as found in nature (on the surfaces of aerosols).  The functionalization of semiconductor surfaces is also a way forward in making low-cost solar cells.