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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: Kenneth R. Leopold, Associate Fellow

Computational Studies of Reactive Molecular Complexes

These researchers use supercomputing resources to carry out quantum chemical calculations on molecular complexes containing reactive molecules. Their most recent interests include the study of hydrated ion pairs such as MgO-H2O and MX(H2O)n (n = 1–3), M = alkali metal, X = halogen. Ab initio calculations performed on these systems will narrow spectral searches and reduce the time needed to locate spectra in the laboratory. Moreover, as with the group’s past applications of computational chemistry, the combination of theory and experimental spectroscopy will provide a particularly complete picture of the systems they study, one which could not be obtained from either theory or experiment alone. Use of MSI resources also provides the flexibility to address new questions as they arise.

Group Members

Jamie Doran, Graduate Student
Wafaa Fawzy, Department of Chemistry, Murrary State College, Murray, Kentucky
Brian Hon, Graduate Student
Galen Sedo, Graduate Student