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Research Abstracts Online
January 2010 - March 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 mechanistic details of [4+2] and [4+3] organic cycloadditions, as well as other transformations in synthetically relevant systems; 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; and  including condensed-phase effects in quantum chemical calculations.

Group Members

Shafi A. Ali, Undergraduate Student
Siraj Bachani, Undergraduate Student
Bjorn K. Berntson, Supercomputing Institute Undergraduate Intern
Kelsey Boyle, Undergraduate Student
Patrick Charbonneau, Undergraduate Student
Kelly Daniel, Graduate Student
Patrick Donoghue, Research Associate
Mehmed Zahid Ertem, Graduate Student
Eric Daniel Hermes, Undergraduate Student
Stefan Huber, Organic Chemistry, Technical University of Munich, Munich, Germany
Ashley Jay, Graduate Student
Nathan Kneeland, Undergraduate Student
Stuart Kohl, Undergraduate Student
John Lewin, Research Associate
Qian Long, Student
Aleksandr Marenich, Research Associate
Pere Miro, Research Associate
Phouthakannha Nantharath, Graduate Student
Eric Patterson, Division of Science, Truman State University, Kirksville, Missouri
James Phillips, Department of Chemistry, University of Wisconsin, Eau Claire, Wisconsin
Daniel D. Sadowsky, Graduate Student
Joseph Scanlon, Collaborator
Edward C. Sherer, Collaborator
Jia-Yuan Tao, Graduate Student
Aurora J. Turgeon, Undergraduate Student
Adrian Varela, Graduate Student