Office: 303 Petrie Science & Engineering Building (PSE)
Phone: (416)736-2100 ext. 30687
Chemical and Condensed Matter Physics
Graduate Program Appointment
Full Member: Eligible to supervise M.Sc. or Ph.D.
Computational chemistry, especially applications to atomic clusters, molecular ions, and transition metal complexes.
Using various methods of computational chemistry in combination with global optimization and simulation methods, I study atomic clusters that range in size from 3 atoms to a few hundred atoms. The geometric structure and properties of small clusters are very different from those of the corresponding bulk materials. For example, silver clusters are not fragments of the fcc crystal, and clusters of rhodium are magnetic. Our theoretical predictions of vibrational spectra and electron detachment energies are compared to experiment for structure elucidation. We try to understand the factors controlling stability, so that we might predict cluster sizes and compositions that are particularly stable. We also model surfaces and noncrystalline materials with clusters having a hundred or more atoms using more approximate theoretical models, such as empirical potentials and model hamiltonians. I am also interested in molecular ions and transition metal complexes.