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Research Abstracts Online
January 2008 - March 2009

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

Francesco Acquilante, Department of Physical Chemistry, University of Geneva, Geneva, Switzerland
Tyler Armstrong, Supercomputing Institute Undergraduate Intern
Adam Chamberlin, Graduate Student
Kelly Daniel, Graduate Student
Natalie Elmasry, Undergraduate Student
Zahid Ertem, Graduate Student
Megan Furner, Undergraduate Student
Laura Gagliardi, Department of Physical Chemistry, University of Geneva, Geneva, Switzerland
Stefan Huber, Department of Physical Chemistry, University of Geneva, Geneva, Switzerland
Ashley Jay, Graduate Student
Stuart Kohl, Supercomputing Institute Undergraduate Intern
John Lewin, Research Associate
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
Joe Scanlon, Collaborator
Edward C. Sherer, Collaborator
Jason D. Thompson, Winona State University, Winona, Minnesota
Adrian Varela, Universidad de Oviedo, Oviedo, Spain