CSENG Chemistry
College of Science & Engineering
Twin Cities
Project Title: 
Development and Application of Computational Models for Purposes of Investigating Phenomena of Chemical, Biological, and Environmental Interest

These researchers develop, code, and apply novel and/or established classical and quantum mechanical methodologies to model chemical structures, properties, and reactivities. Current areas of focus 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
  • Characterizing the dynamics of charge transfer in molecular wires and at complex interfaces
  • Modeling the use of metal-organic frameworks to serve as supports for catalysis of chemical transformations
  • 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, particularly as it influences solvatochromism and redox properties

Stories about this group's work have been featured on the MSI website:

Project Investigators

Sina Chiniforoush
Professor Emeritus Chris Cramer
Ravithree Senanayake
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