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 were featured on the MSI website in October 2016: A New Method for Creating a Catalyst on a Metal-Organic Framework, December 2015: A New Metal-Organic Framework for Catalysis, and May 2014: Using Computational Chemistry to Solve Energy Challenges.

Project Investigators

Sina Chiniforoush
Professor Chris Cramer
Mukunda Mandal
Andreas Mavrantonakis
Mohammadreza Momenitaheri
Riddhish Umesh Pandharkar
Saied MD Pratik
Shuanglin Qu
Yernaidu Reddi
Ravithree Senanayake
Huiling Shao
Saurabh Kumar Singh
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