Theory of Reactions in Solution and at Surfaces

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James (Casey) Hynes of the University of Colorado, Boulder is supported by an award by the Chemical Theory, Models and Computational Methods program in the Chemistry division to construct theories and perform calculations on several frontier topics in physical chemistry related to water itself and to reactions and dynamics within and on water. The PI and his students will study 1) reorientation and related dynamics in water, aqueous solution and at aqueous interfaces, 2) vibrational dynamics in water, and 3) chemical reactions on and in water. Theoretical methodologies include analytic theory development, molecular dynamics simulations and electronic structure calculations. One important goal of the research is to provide the microscopic interpretation of experiments, e.g. recent and future ultrafast infrared spectroscopic experiments, on these challenging and currently poorly understood topics. The research has a broad impact on many areas of science. The first topic sheds light on and provides a practical, useful description for the dynamics of water-hydrogen bond rearrangements in a range of environments relevant to many chemical and biological processes e.g. anti-cancer drug insertion into DNA. The second topic explores probes for the analysis of aqueous environments on the earth's surface and in the atmosphere. The third topic deals with reactions that are relevant to astrobiology and solar energy conversion. The research has a large educational component, providing extensive training of graduate students and postdoctoral associates in a multi-faceted combination of techniques and ideas. The PI incorporates appropriate aspects of the research in graduate physical chemistry courses, in an Honors General Chemistry course, and, with suitable simplification, in his biannual show in the university popular science lectures for children from 5 to 15 and their parents.