We develop, code, and apply novel classical and quantum mechanical methodologies to model chemical structures, properties, and reactivities. At present, we are particularly focused on (i) modeling the factors that lead to improved performance of water-splitting catalysts in dye-sensitized solar cells, (ii) rationalizing structure, reactivity, and experimental isotope effects in metalloenzyme systems and small-molecule models that activate molecular oxygen, (iii) elucidating the factors controlling the thermochemistry of renewable polymer polymerization catalysts, (iv) predicting structure/spectroscopy correlations for nuclear magnetic resonance, (v) explaining oxidative transformation mechanisms for environmental contaminants containing aromatic amines, (vi) modeling detoxification mechanisms for chemical weapons agents and simulants, (vii) designing catalysts for the capture and transformation of the greenhouse gas carbon dioxide, (viii) including condensed-phase effects in quantum chemical calculations, and (ix) modeling the growth of actinide oxide nanostructures.

For additional research details, follow the Research link at left.

 

Honors and Awards

University of Minnesota Morse-Alumni Undergraduate Teaching Award 2011

Fellow of the American Chemical Society 2010

University of Minnesota Postbaccalaureate, Graduate, and Professional Education Award 2005

Distinguished McKnight University Professor 2003

John Simon Guggenheim Fellowship 2000

George W. Taylor Distinguished Research Award 1999

Fellow of the Minnesota Supercomputer Institute 1996–present

Alfred P. Sloan Research Fellow 1996–1998

Hubert H. Humphrey Institute Policy Fellow 1996–1997

University of Minnesota McKnight Land-Grant Professor 1994–1996

8th Annual Army Materiel Command Outstanding Research Award 1992

Arthur S. Flemming Award 1991

Army Research and Development Achievement Award 1991