Spring 2018. Andrew Mahler, Stephanie Jones, Arshad Mehmood, Ben Janesko, Amanda Blitch (not shown).
We are a research group developing and applying modern techniques in computational chemistry. Our current research portfolio has four main components.
We develop "Rung 3.5" approximations, as a practical route beyond standard DFT's zero-sum game. The figure below shows how our approximations simultaneously improve both the over-delocalization of radicals like H2(+), and the underbinding of covalent bonds like stretched H2. Our approximations are currently implemented in the development version of the Gaussian electronic structure package. Our recent review gives a perspective on these issues' important role in heterogeneous catalysis, nanomaterials, and surface chemistry.
We have developed the "overlap distance", a new interpretive tool that extrats information about orbital overlap and chemical hardness from electronic structure calculations. The figure below shows the structure, electrostatic potential (red=negative, blue=positive), and overlap distance (red=chemically hard, blue=chemically soft) of an ambident aminophosphine ligand. The electrostatic potential highlights the two lone pairs (center, red). The overlap distance instead distinguishes the chemically "hard", compact nitrogen lone pair (right, red) from the "soft", diffuse phosphorus lone pair (right, blue). We have applied the overlap distance to detect reactive sites in noble metal nanoclusters You can try out the overlap distance in the Gaussian 16, Multiwfn, and NCIplot electronic structure packages. See our guides to evaluating the overlap distance in Gaussian 16 and in Multiwfn.
We are grateful for support from the NSF DMR, the XSEDE, and the Qatar National Research Fund