Steven Corcelli

Professor; Department Chair

251A Nieuwland Science Hall
Notre Dame, IN 46556
+1 574-631-2631


Research Areas

  • Biochemistry
  • Physical/Analytical Chemistry

Research Specialties

  • Energy
  • Life Processes
  • Theory

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Year Title
2022-present Chair, Department of Chemistry & Biochemistry, University of Notre Dame
2019-2022 Associate Dean for Interdisciplinary Studies and Faculty Development, University of Notre Dame
2017-present Professor, University of Notre Dame
2015-2016 Director of Graduate Studies, University of Notre Dame
2011-2017 Associate Professor, University of Notre Dame
2005-2011 Assistant Professor, University of Notre Dame
2002-2005 Postdoctoral Research Associate, University of Wisconsin
2001 Ph.D. in Chemistry, Yale University
1997 Sc.B. in Chemistry, Brown University

Selected Awards

2020   Thomas P. Madden Award

2019, 2012   Rev. Edmund P. Joyce, C.S.C. Award for Excellence in Undergraduate Teaching

2016   Fellow, American Chemical Society

2011   Kavli Fellow, National Academies of Science and Alexander von Humboldt Foundation

2009   Sloan Research Fellowship

2009   NSF CAREER Award

2005   Camille and Henry Dreyfus New Faculty Award

2003-2005   Ruth L. Kirchstein National Research Service Award

Research Interests

Aqueous acids, bases, and salts. Aqueous solutions containing acids, bases, and salts play an important role in many chemical, biological, and environmental processes. The Corcelli lab uses simulations to reveal the structure, dynamics, and transport of ions in aqueous electrolytes with atomistic resolution. In particular, this project aims to achieve a detailed molecular-level understanding of the role of counterions, ion-pairing, and solvent-shared ion pairs on the mobility of ions in solution, which is especially relevant to emerging battery technologies using aqueous electrolytes. State-of-the-art calculations of infrared spectra validate the simulations and uncover the spectroscopic signatures of structural and dynamical motifs in aqueous acids, bases, and salts.

Biomolecular binding. The interactions of proteins with other proteins and the binding of proteins and RNA to DNA are essential to biological function. Moreover, the binding of small molecules to biomolecules forms the basis of many pharmacological interventions. However, the detailed molecular mechanism for these critical interactions and binding processes is not well understood. Leveraging graphics processor unit (GPU) acceleration and advanced sampling algorithms like the weighted ensemble method, the Corcelli lab is using atomistic simulations with explicit solvent to investigate the mechanism of drug complexation to DNA and the binding of a T cell receptor (TCR) protein to the major histocompatibility complex (MHC). These studies are elucidating the mechanism of biomolecular binding with unprecedented detail.

Selected Publications

  • Brossard, E. E. and Corcelli, S. A. "Molecular Mechanism of Ligand Binding to the Minor Groove of DNA" 2023 Journal of Physical Chemistry Letters, 14 (19), pp.4583-4590. DOI: 10.1021/acs.jpclett.3c00635.
  • Hanson, M. D. and Corcelli, S. A. "Coupled Local Mode Method for Simulating Vibrational Spectroscopy" 2022 Journal of Chemical Physics, 157 (15), 154103. DOI: 10.1063/5.0119631.
  • Hanson, M. D.; Readnour, J. A.; Hassanali, A. A. and Corcelli, S. A. "Coupled Local-Mode Approach for the Calculation of Vibrational Spectra: Application to Protonated Water Clusters" 2021 Journal of Physical Chemistry Letters, 12 (38), pp.9226-9232. DOI: 10.1021/acs.jpclett.1c02254.
  • Drexler, C. I.; Cracchiolo, O. M.; Myers, R. L.; Okur, H. I.; Serrano, A. L.; Corcelli, S. A. and Cremer, P. S. "Local Electric Fields in Aqueous Electrolytes" 2021 Journal of Physical Chemistry B, 125 (30), pp.8484-8493. DOI: 10.1021/acs.jpcb.1c03257.
  • Hodge, S. R.; Corcelli, S. A. and Berg, M. A. "Nonlinear Measurements of Kinetics and Generalized Dynamical Modes. II. Application to a Simulation of Solvation Dynamics in an Ionic Liquid" 2021 Journal of Chemical Physics, 155 (2), 024123. DOI: 10.1063/5.0053424.
  • de Oliveira, D. M.; Bredt, A. J.; Miller, T. C.; Corcelli, S. A. and Ben-Amotz, D. "Spectroscopic and Structural Characterization of Water-Shared Ion-Pairs in Aqueous Sodium and Lithium Hydroxide" 2021 Journal of Physical Chemistry B, 125 (5), pp.1439-1446. DOI: 10.1021/acs.jpcb.0c10564.