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April 16, 2010

Speaker: Dr. Fedor Naumkin, Faculty of Science, Ontario Tech University

Title: Computational exploration of new polyatomic systems

Abstract: Computational Chemistry tools enable one to formally construct and reliably investigate stability and properties of various molecular systems including those not yet existing. This can help direct further experimental efforts to realistic and promising (even if sometimes unusual) species, rather than run extensive series of potentially expensive (and perhaps unjustified) attempts. Reviewed here is a class of novel stable and metastable systems represented by molecules trapped in complexes and clusters. Some of them are predicted to exhibit unexpected features such as counterintuitive coordination of carbon atoms, huge dipole moments, etc. Among possible applications of such systems are new materials, tunable catalysts, sensitive optical sensors, molecular electronics, and others. (This is joint work with P. McNelles and G. Kocchar)