My research interests are currently focused on method and program development for gas-phase electron diffraction (GED) data analysis and structure refinement.

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Method Development

Currenty, I'm working on methods for describing anharmonic and large-amplitude vibrational motions in GED analysis. This involves exploring extended regions of the potential energy hypersurface for a molecule using high level ab initio calculations. These potential energy hypersurfaces are then used to compute root-mean-squared amplitudes of vibration and distance corrections which relate r_a distances, that are directly obtained from GED analysis, to r_e distances from theoretical data.

I am also working on ways to include three-atom scattering effects into the GED structural refinement procedure.

GED Program Development

Through developing new programs and interfaces for the analysis of GED data we hope to make the GED method more efficient and accessible.

My major ongoing project in this area is the development of the graphical GED structure refinement program ed@ed. More information on this project can be found at the ed@ed web site.

I am also very interested in the development of XML as a tool for GED data sharing, data publication, and databasing. This is mainly being developed within the Java programming environment but some focus is also being given to Visual Basic implementations.