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Wilfrid Laurier University Faculty of Science
April 20, 2014
 
 
Canadian Excellence

Research



My research area is theoretical/computational chemistry. 


In computational chemistry, my focus is on the properties of

(i) Nanostructures and clusters that could be employed as components in the construction of nanomaterials with unique properties. Recent work has been on gold.

(ii) Complexes and compounds of metals that are of interest in environmental chemistry.  Recent work has been on arsenic, nickel and mercury.

Some of this work is computationally 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 electron density and formulations of the 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 to the construction of orbital-free kinetic-energy functionals.  I am also interested in understanding and predicting chemical bonding and reactivity using the quantum potential (and related functionals of the electron density such as the Laplacian and the Electron Localization Function).