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Research Abstracts Online
January 2009 - March 2010

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University of Minnesota Twin Cities
Institute of Technology
Department of Chemistry

PI: Steven R. Kass, Fellow

Understanding Organic Systems via Molecular Orbital Calculations

The Kass group is continuing to carry out ab initio molecular orbital and density functional calculations on a variety of chemical systems. The researchers pay particular attention to multicentered hydrogen bonded acids and bases (new acid and base reagents), and as a result are probing molecular recognition problems (hydrogen bond catalysis, oxyanion holes, and anion complexing reagents), as well as organometallic intermediates (polymerization catalysts), zwitterions (critical species in biological processes), hydrogen-deuterium exchange processes (a key procedure for determining the structures of biomolecules), reactive intermediates (key intermediates in numerous chemical and industrial processes), and antiaromatic compounds (potential substrates for the design of novel materials). These results aid in the design and interpretation of experimental data.

Group Members

Alireza Fattahi, Research Associate
Erik M. Fritz, Supercomputing Institute Undergraduate Intern
Boris Goldman, Undergraduate Student
Matthew Meyer, Graduate Student
Jacob Schmidt, Graduate Student
Alireza Shokri, Graduate Student
Zhang Yang, Research Associate