Exploring Chemistry In Complex Environments

We are a group of chemists, physicists, materials scientists, biomolecular modelers and engineers. At the heart of our research interests lies theoretical and computational chemistry, especially the development of Density Functional Theory (DFT) methodologies and their applications in materials and biomolecular modeling.

Over the years we have improved Density Functional methods and software, which has helped to extend the range of applications. New improved functionals have been proposed, tested, and implemented in the code suite deMon2k (density of Montreal), originating in Montreal and now in use in dozens of labs around the world. Fusion of DFT-deMon (deMon2k (DFT) and deMonNano (DFTB)) softwares with other techniques (semiempirical quantum chemistry, Density Functional Tight Binding, molecular mechanics and dynamics, hybrid quantum mechanical/molecular mechanical (QM/MM) methods, etc.) is an ongoing theme.  Current efforts are aimed at describing reactivity in complex environments: catalysis on nano-particles, on the one hand, and enzymatic catalysis, on the other.

Our overall research goal for the next decade is to develop the theoretical, computational, and conceptual expertise necessary to attain a detailed microscopic understanding of chemical reactions taking place in real, complex environments.