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Research Abstracts Online
January 2008 - March 2009

University of Minnesota Twin Cities
Institute of Technology
Department of Chemistry

PI: Steven R. Kass, Associate 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 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), antiaromatic compounds (potential substrates for the design of novel materials), organometallic complexes (catalysts for many reactions), and novel hydrogen-bonded acids and bases. These results aid in the design and interpretation of experimental data.

Group Members

Sarah A. Bixler, Supercomputing Institute Undergraduate Intern
Aaron M. Bush, Supercomputing Institute Undergraduate Intern
Alireza Fattahi, Research Associate
Sally Kessler, Graduate Student
Matthew Meyer, Graduate Student
Jacob Schmidt, Graduate Student
ZhiXin Tian, Research Associate