My research investigates the thermal properties and vibrational behavior of small molecular and ionic systems. I maintain both experimental and theoretical projects.
Spectroscopists use the interaction of light with matter to probe the fundamental structure of atoms and molecules. Upon photon exposure molecules may deform, vibrate, and rotate. These responses (transitions) are summarized graphically in plots called spectra. Recent advances in theoretical methods, as well as refinements in parallel processing techniques, make it possible to predict and interpret complex molecular spectra with great speed, detail, and accuracy.
Theoretically determined spectra offer a clarity of interpretation often lacking in their experimental counterparts. The origin of each transition observed in the theoretical spectrum is known. Thus, comparison of theoretical and experimental results may be used to resolve controversial or inaccurate published assignments. Resolution of these contentious assignments serves to expand our understanding of the chemical reactivity of the studied species.
My theoretical work investigates the structure of small molecules and ions by determining their electronic spectra from first principles (ab initio). I examine both the shape and vibrational properties of molecules before and after photon bombardment (photodetachment). I use this information to predict and assign spectra computationally.
My experimental work examines the thermal properties of organic, inorganic, and metallic species and mixtures via differential scanning calorimetry and bomb calorimetry. I study phase changes and combustion reactions. Precise transition temperatures and enthalpies are determined.