Presidential Faculty Fellows

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John Zhang is supported by a Presidential Faculty Fellow Award from the Theoretical and Computational Chemistry Program to develop new theoretical and computational methodologies from first principles that will enable chemists to understand and predict complex chemical reactions accurately and reliably. The research will focus on two areas of interest including gas-phase reaction dynamics and gas-surface reaction processes. The gas-phase work will seek to develop practical computational methods for accurate and reliable quantum dynamics calculations of polyatomic reactions with immediate applications to diatom-diatom reactions of experiential interest. The primary methodology to be employed is the time dependent wave packet approach. The gas-surface work will also use the time dependent wave packet approach to explore reaction processes on rigid solid surfaces which include corregation. Although the physical laws that underlie chemistry have been elucidated since the discovery of quantum mechanics over half a century ago, practical and useful applications of these laws to solve real chemical problems still remains a remote possibility due to the extreme difficulty of solving the complex quantum mechanical equations. Despite the significant progress that has been made in electronic structure theory, only the simplest chemical reaction systems are amenable to study by first principle theoretical methods. Zhang has developed a number of computational approaches which provide fundamental theoretical insights into the chemical dynamics of simple reacting systems, and he is applying these techniques to simple chemical reactions for which reliable experimental data exists.