Steven Corcelli

Steven Corcelli

Theoretical & Computational Studies of Reaction Dynamics


Associate Professor, University of Notre Dame
Assistant Professor, University of Notre Dame
Postdoctoral Research Associate, University of Wisconsin
Ph.D. in Chemistry, Yale University
Sc.B. in Chemistry, Brown University

Selected Awards

Fellow, American Chemical Society
Director of Graduate Studies, University of Notre Dame
Rev. Edmund P. Joyce, C.S.C. Award for Excellence in Undergraduate Teaching
Kavli Fellow, National Academies of Science and Alexander von Humboldt Foundation
Sloan Research Fellowship
Camille and Henry Dreyfus New Faculty Award
Ruth L. Kirchstein National Research Service Award

Curriculum Vitae

Research Interests

Dynamics of water at DNA interfaces: The objective of this project is to characterize water dynamics at DNA interfaces. While it is well established that hydration is essential to the stability and function of biomolecules, its role as an active player in important biological processes, such as allosteric regulation, folding, reaction mechanisms, and molecular recognition, is not fully understood. We are investigating the solvation response in DNA of Hoechst 33258, a minor-groove binder, and Coumarin 102 a guanine-cytosine base-pair analogue. Decompositions of the computed solvation response into contributions from water, DNA, and ions will greatly aid in the interpretation of time-dependent fluorescence measurements for these systems.

Infrared probes of biomolecular structure and dynamics: We are developing robust computational protocols for the simulation of infrared spectra of site-specific carbon-deuterium (C-D) and nitrile (C≡N) probes in biological contexts. The objective of these studies is to connect the information contained in the experimentally measured infrared absorption spectra to local conformational structure and flexibility. We are also ultimately interested in developing methods to calculate chemical-exchange two-dimensional infrared spectra to aid in the interpretation of novel experiments that employ C≡N labels as probes of hydrogen-bond dynamics. Such probes could be used to measure local hydration dynamics at biomolecular interfaces.

Solvation dynmaics in ionic liquids: Ionic liquids have attracted tremendous attention because of their attractive properties as environmentally friendly alternatives to volatile organic solvents. Despite tremendous experimental and theoretical effort, solvation dynamics in ionic liquids is not nearly as well understood as in traditional polar solvents. By applying the methodologies developed to study solvation dynamics in complex biological environments, we are elucidating motions present in ionic liquids and how they influence preferential solvation and reactivity. 

Nonadiabatic transition path sampling: We are developing a new theoretical and computational framework for the study of charge transfer reactions in the condensed-phase. This new method, nonadiabatic transition path sampling (NAPS), combines features of transition path sampling (TPS) and the molecular dynamics with quantum transitions (MDQT) surface-hopping algorithm. By combining TPS with MDQT, chemical reactions involving multiple electronic states that are dominated by rare but important events can be studied within the powerful TPS framework. By focusing specifically on reactive trajectories, TPS can infer detailed reaction mechanisms for processes whose timescales are outside of the range of direct simulation.

Recent Papers

  • Floisand, D.J; Corcelli, S.A. "Computational Study of Phosphate Vibrations as Reporters of DNA Hydration." J. Phys. Chem. Lett. 2015, 6, 4012.
  • Adhikary, R.; Zimmermann, J.; Liu, J.; Forrest, R.P.; Janicki, T.D.; Dawson, P.E.; Corcelli, S.A.; Romesberg, F.E. "Evidence of an Unusual N-H---N Hydrogen Bond in Proteins." J. Am. Chem. Soc. 2014, 136, 13474-13477.
  • Terranova, Z.L.; Corcelli, S.A. "Molecular Dynamics Investigation of the Vibrational Spectroscopy of Isolated Water in an Ionic Liquid." J. Phys. Chem. B 2014, 118 (28), 8264-8272
  • Wasio, N.A.; Quardokus, R.C.; Forrest, R.P.; Lent, C.S.; Corcelli, S.A.; Christie, J.A.; Henderson, K.W.; Kandel, S.A. "Self-assembly of hydrogen-bonded two-dimensional quasicrystals." Nature 2014, 507 (7490), 86.
  • Quardokus, R.C.; Wasio, N.A.; Christie, J.A.; Henderson, K.W.; Forrest, R.P.; Lent, C.S.; Corcelli, S.A.; Kandel, S.A. "Hydrogen-bonded clusters of ferrocenecarboxylic acid on Au (111)." Chem. Commun. 2014, 50 (71), 10229-10232.
  • Terranova, Z.L.; Corcelli, S.A. "On the Mechanism of Solvation Dynamics in Imidazolium-Based Ionic Liquids." J. Phys. Chem. B 2013, 117 (49), 15659-15666.

Contact Information

  • Associate Professor
  • Office: 260B Stepan Chemistry Hall
  • Phone: 574-631-2631
  • Send an email

Primary Research Areas

Research Specialties