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Ryan P. Steele


Associate Professor

B.S., Iowa State University, 2003
Ph.D., University of California - Berkeley, 2008
Postdoctoral Fellow, Yale University, 2008-2011

Phone: (801) 587-3800
Office: 4611 TBBC
Research Group

Research Interests

Our research group combines expertise in electronic structure and molecular motion.  This pairing can involve “forward” simulations, in which we directly simulate the dynamics of molecules via ab initio molecular dynamics methods.  It can also involve the “inverse” problem and vibrational spectra, wherein both vibrational motion and the quantum factors driving it must be sleuthed out of an experimentally observed or computed vibrational spectrum. 

Our group's applied research focuses on problems in which unique electronic structure leads to interesting nuclear dynamics.  These applications most recently have included (a) chemical activation of water by strong ions, metals, and radicals, for both fundamental and renewable-energy purposes, and (b) small(ish) biomolecules and pharmacological mimics.  Furthermore, we go beyond simple static structures and examine these systems' statistical distributions and dynamics.  Collaboration with experimentalists is a key component of these studies; theoretical explanation and prediction of experimental observables is of prime interest in our methods.

Selected Publications

  • Molecular Motion in the Interconverting sigma-H2, Di-, and Tri-hydride Regimes, Mo(PH3)5H2
    D. L. Reese and R. P. Steele
    J Phys Chem A 126, 6834 (2022).
  • Adiabatic Orbital Tracking in Ab Initio Molecular Dynamics 
    A. A. Zhanserkeev and R. P. Steele
    J Chem Theor Comput 17, 4675 (2021).
  • Electronic Structure and Vibrational Signatures of the Delocalized Radical in Hydrated Clusters of Copper (“II”) Hydroxide, CuOH+(H2O)0-2
    E. G. Christensen, K. T. Luz, and R. P. Steele
    J Phys Chem A 125, 3631 (2021).
  • Infrared Signatures of Isomer Selectivity and Symmetry Breaking in in the Cs+(H2O)3 Complex Using Many-Body Potential Functions
    M. Riera, J. J. Talbot, R. P. Steele, and F. Paesani
    J Chem Phys  153, 044306 (2020).
  • Stepwise Activation of Water by Open-Shell Interactions, Cl(H2O)4-8,17
    E. G. Christensen and R. P. Steele
    J Phys Chem A  123, 8657 (2020).
  • Spectroscopic Signatures of Mode-Dependent Tunnel Splitting in the Iodide-Water Binary Complex 
    J. J. Talbot, N. Yang, M. Huang, C. H. Duong, A. B. McCoy, R. P. Steele, and M. A. Johnson
    J Phys Chem A  124, 2991 (2020).
  • Tuning Vibrational Mode Localization with Frequency Windowing 
    X. Cheng, J. J. Talbot, and R. P. Steele
    J Chem Phys 145, 124112 (2016)
Last Updated: 6/5/23