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Research Abstracts Online
January - December 2011

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University of Minnesota Twin Cities
College of Science and Engineering
Department of Chemistry

PI: Christopher J. Cramer, Fellow

Development and Application of Computational Chemistry for Purposes of Investigating Phenomena of Chemical, Biological, and Environmental Interest

The Cramer group uses supercomputing resources to stress the limit of present-day computational chemistry tools in order to examine large systems of relevance to one or more areas in chemistry. They develop, code, and apply novel molecular and quantum mechanical methodologies to model chemical structures, properties, and reactivities.

The group’s research has several focus areas. They include: modeling the factors that lead to improved performance of water-splitting catalysts in dye-sensitized solar cells; rationalizing structure, reactivity, and experimental isotope effects in metalloenzyme systems and small-molecule models that activate molecular oxygen; elucidating the factors controlling the thermochemistry of renewable polymer polymerization catalysts; predicting structure/spectroscopy correlations for nuclear magnetic resonance; explaining oxidative transformation mechanisms for environmental contaminants containing aromatic amines; modeling detoxification mechanisms for chemical weapons agents and simulants; designing catalysts for the capture and transformation of the greenhouse gas carbon dioxide; including condensed-phase effects in quantum chemical calculations; and modeling the growth of actinide oxide nanostructures.

Group Members

Shafi A. Ali, Undergraduate Student
Siraj Bachani, Undergraduate Student
Kelsey Boyle, Undergraduate Student
Patrick Charbonneau, Undergraduate Student
Patrick Donoghue, Research Associate
Agnieszka Dybala-Defratyka, University of Lodz, Poland
Mehmed Z. Ertem, Graduate Student
Ashley Garr, Graduate Student
Eric Hermes, Undergraduate Student
Guled Hussein, Undergraduate Student
Will C. Isley, Graduate Student
Aaron League, Graduate Student
Aleksandr Marenich, Research Associate
Pere Miro, Research Associate
Mike Roberts, Undergraduate Student
Adam Scheidecker, Undergraduate Student
Thanawat Somtua, Suranaree University of Technology, Thailand
Jia-Yuan Tao, Beijing Normal University, China
Stuart Winikoff, Graduate Student
Chung Zhun Kwan, Undergraduate Student