Center for Sustainable Energy at Notre Dame

corcelli

Steven Corcelli2

•Assistant Professor of Chemistry and Biochemistry
260B Stepan Chemistry
574-631-2631
Steven.A.Corcelli.1@nd.edu
http://chemistry.nd.edu/faculty/detail/scorcell/

 

Capabilities

 

  • Theorectical and computational chemistry
    • Molecular dynamics
    • Quantum chemistry
    • Spectroscopy theory
  • Spectroscopic probes of biomolecular hydration, structure, and dynamics
  • Modeling reactivity at aqueous /solid interfaces
  • Charge transfer in confined environments 

DNA hydration and damage

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Infrared probes of biomolecular dynamics

 

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Current Energy Research

 

 

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Computer simulations of aqueous metal oxide interfaces. Collaboration with Bill Schneider and Kathie Newman.

 

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Nonadiabatic charge transfer in the condensed-phase.

Potential  SEI Research

 

  • Ab initio molecular dynamics (AIMD) simulations of electrons solvated in NH3 (collaboration with NDRL)
  • Development of adaptive quantum mechanics/molecular mechanics (QM/MM) methods for studying reactivity at liquid/solid interfaces
  • Molecular dynamics simulations of photocatalysis
  • Novel vibrational probes of ultrafast charge transfer