Project abstract for group kasss

Catalysis, Molecular Recognition, and Physical Organic Studies

This group is carrying out electronic structure computations on a variety of problems but will focus on small molecule metal-free organic catalysts, anion molecular recognition studies aimed at constructing sensors for biomedical and agriculture use, as well as the synthesis of drug candidates, and the modeling and understanding of experimentally obtained infrared spectra of hydrogen bonded complexes in nonpolar media. The resulting computational data will provide unique insights and facilitate the development of practical catalysts, anion sensors, and drug candidates. This will be accomplished by carrying out extensive computations on substrates of interest, reaction transition state structures, anion complexes, and a variety of related species.

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