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Effect of electric fields of varying magnitude and direction on the LUMO of the Kemp Eliminase benzisoxazole substrate molecule. Altering the LUMO position and energy affects the rate of reaction.

The long-term focus of the Morgenstern Research Group is to discover new methods for extracting useful information from the electron charge density to aid in molecular design and catalysis, and to test these methods through collaborative projects. Most of this work is centered on the quantum theory of atoms in molecules, QTAIM. QTAIM uses the topology of the electron charge density, ρ, to define bonding interactions and determine atomic properties within molecules. Current projects include

  1. Quantifying the effect of electric fields on ρ and molecular orbitals during organic and enzymatic reactions
  2. Understanding how the charge density rearranges during directed evolution to make more efficient enzymes
  3. Elucidation of in-source fragmentation of adamantane compounds during electrospray ionization (ESI)
Team in front of UCCS mountain lion statue.