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LeopoldKR

Research Abstracts Online
January - December 2011

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University of Minnesota Twin Cities
College of Science and Engineering
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

Shyam Iyer, Undergraduate Student
Nathan H. Kneeland, Undergraduate Student
Galen Sedo, Graduate Student
Brooke A. Timp, Research Associate