Development and Application of Computational Models to Characterize Phenomena of Chemical, Biological, and Environmental Interest

Abstract: 

Development and Application of Computational Models to Characterize 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
  • 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
  • Including condensed-phase effects in quantum chemical calculations
  • Modeling the growth of actinide oxide nanostructures
  • Characterizing processes taking place at liquid/solid or liquid/nanoparticle interfaces

 

A bibliography of this group’s publications is attached. A Research Spotlight about this group's work appeared on the MSI website in May 2014.

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Group name: 
cramercj