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Cramer_CJ

Research Abstracts Online
January 2009 - March 2010

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University of Minnesota Twin Cities
Institute of Technology
Department of Chemistry

PI: Christopher J. Cramer, Fellow

Development and Application of Computational Chemistry for Purposes of Investigating Phenomena of 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 projects have several focus areas. They include: including condensed-phase effects in quantum chemical calculations; calculation of accurate multiplet splittings in open-shell systems; characterization of organometallic and inorganometallic systems with respect to structure and reactivity, especially with respect to catalytic utility; understanding the interaction of active oxygen species with carbon nanotubes; and modeling the reactive conversion of crystalline gallazanes to gallium nitride.

Group Members

Kelly Daniel, Graduate Student
Patrick Donoghue, Research Associate
Zahid Ertem, Graduate Student
Megan Furner, Undergraduate Student
Stefan Huber, Department of Physical Chemistry, University of Geneva, Geneva, Switzerland
Ashley Jay, Graduate Student
Nathan Kneeland, Undergraduate Student
Stuart Kohl, Undergraduate Student
John Lewin, Research Associate
Qian Long, Undergraduate Student
Zhe Lu, Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts
Robert Molt, Graduate Student
Eric Patterson, Division of Science, Truman State University, Kirksville, Missouri
James Phillips, Department of Chemistry, University of Wisconsin, Eau Claire, Wisconsin
Danny Sadowsky, Graduate Student
Edward C. Sherer, Collaborator
Joseph Scanlon, Collaborator
Aurora J. Turgeon, Supercomputing Institute Undergraduate Intern
Adrian Varela, Universidad de Oviedo, Oviedo, Spain