Msci, MA, PhD, MRSC
The quantum mechanics of electrons in molecules underpins all chemical structure and reactivity. I am interested in developing theoretical and computational methods to model strong electronic coupling, where current techniques fail to satisfy both accuracy and efficiency. This strong coupling is associated with unpaired electrons that occur when chemical bonds are broken, in molecular excited states, and for chemically reactive radicals. My research focuses on mathematically understanding why current approximations fail and using these insights to develop more accurate techniques. In particular, I have developed the energy landscape perspective of electronic structure, where ground and excited states are found as minima, saddle points, or maxima of the electronic energy. Furthermore, I am currently investigating how new models of electrons in molecules can be derived to harness the potential of future quantum computers.