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Wilfrid Laurier University Faculty of Science
December 18, 2014

Canadian Excellence

Research



My research area is theoretical/computational chemistry.


In computational chemistry, my focus is on the properties of

(i) Semiconductor nanocrystals and gold nanostructures that could be employed as componentsinthe construction of nanostructured devices with unique properties.

(ii) Complexes and compounds of metalsthatare of interestin environmental chemistry. Recent work has been on arsenic, mercury, and nickel.

Some of this work iscomputationally intensive, and we are fortunate to be members of SHARCNET, a high-performance computing consortium involving researchers at 11 universities and colleges in southwestern Ontario.

In theoretical chemistry, my focus is on functionals of the electrondensity andformulations ofthe quantum-classical correspondence (and quantum and classical mechanics)in which the electron density is the fundamental variable. This work has relevance to the connection between quantum mechanics and information theory and tothe construction of orbital-free kinetic-energyfunctionals. I am also interested in understanding andpredicting chemical bonding and reactivity using the quantum potential (andrelated functionals of the electron density such as the Laplacian and the Electron Localization Function).