RYAN P STEELE portrait
  • Associate Professor, Chemistry
801-587-3800

Publications

  • P. B. Armentrout, R. P. Steele, B. C. Stevenson, R. M. Jones, J. Martens, G. Berden & J. Oomens (2024). Infrared multiple photon dissociation spectra of cesiated complexes of the aliphatic amino acids: Challenges for conformational-space calculations by density functional theory. Int. J. Mass. Spectrom. Published, 02/2024.
  • E. L. Yang, R. J. Spencer, J. J. Talbot & R. P. Steele (2023). Pitfalls of the n-Mode Representation of Vibrational Potentials. J. Chem. Phys. Vol. 159, 204104. Published, 11/2023.
  • E. G. Christensen & R. P. Steele (2023). Structural, Thermodynamic, and Spectroscopic Evolution in the Hydration of Copper (II) Ions, Cu^(2+) (H_2 O)_(2-8). J. Phys. Chem. A. Vol. 127, 6660. Published, 08/2023.
  • A. A. Zhanserkeev, E. L. Yang & R. P. Steele (2023). Accelerating Anharmonic Vibrational Simulations via Local-Mode, Multilevel Methods. J. Chem. Theor. Comput. Vol. 19, 5572. Published, 08/2023.
  • E. L. Yang, R. J. Spencer & R. P. Steele (2023). Accelerating and Stabilizing the Convergence of Vibrational Self-Consistent Field Calculations via the Direct Inversion of the Iterative Subspace (vDIIS) Algorithm. J. Chem. Phys. Vol. 159, 084103. Published, 08/2023.
  • E. G. Christensen, K. T. Lutz, R. J. Spencer & R. P. Steele (2023). Persistence of a Delocalized Radical in Larger Clusters of Hydrated Copper (II) Hydroxide, C〖uOH〗^+ (H_2 O)_(3-7). J. Phys. Chem. A. Vol. 127, 6647. Published, 07/2023.
  • D. L. Reese (2022). Ryan P. Steele Molecular Motion in the Interconverting σ-H2, Di-, and Tri-hydride Regimes: Mo(PH3)5H2. J Phys Chem A. Vol. 126, 6834-6848. Published, 09/26/2022.
    https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c03...
  • Evgeny Epifanovsky, (220 total authors) & Ryan P. Steele (2021). Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. Vol. 155, 084801. Published, 08/23/2021.
    https://doi.org/10.1063/5.0055522
  • Asylbek A. Zhanserkeev, Justin J. Talbot & Ryan P. Steele (2021). Adiabatic Molecular Orbital Tracking in Ab Initio Molecular Dynamics. Journal of Chemical Theory & Computation. Vol. 17, 4675-4685. Published, 07/29/2021.
    https://doi.org/10.1021/acs.jctc.1c00553
  • Kevin Schlenker, Elizabeth G. Christensen, Asylbek A. Zhanserkeev, Gabriel R. McDonald, Emily L. Yang, Kevin T. Lutz, Ryan P. Steele, Ryan T. VanderLinden & Caroline T. Saouma (2021). Role of Ligand-Bound CO2 in the Hydrogenation of CO2 to Formate with a (PNP)Mn Catalyst. ACS Catalysis. Vol. 11, 8358–8369. Published, 06/23/2021.
    https://doi.org/10.1021/acscatal.1c01709
  • Elizabeth G. Christensen, Kevin T. Lutz & Ryan P. Steele (2021). Electronic Structure and Vibrational Signatures of the Delocalized Radical in Hydrated Clusters of Copper(“II”) Hydroxide CuOH+(H2O)0–2. The Journal of Physical Chemistry A. Vol. 125, 3631–3645. Published, 04/21/2021.
    https://doi.org/10.1021/acs.jpca.1c01547
  • Marc Riera, Justin J. Talbot, Ryan P. Steele & Francesco Paesani (2020). Infrared signatures of isomer selectivity and symmetry breaking in the Cs+(H2O)3 complex using many-body potential energy functions. The Journal of Chemical Physics. Vol. 153, 044306. Published, 07/29/2020.
    https://aip.scitation.org/doi/abs/10.1063/5.001310...
  • Elizabeth G. Christensen & Ryan P. Steele (2020). Stepwise Activation of Water by Open-Shell Interactions, Cl(H2O)n=4–8,17. The Journal of Physical Chemistry A. Vol. 124, 3417-3437. Published, 04/03/2020.
    https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c01...
  • Justin J. Talbot, Nan Yang, Meng Huang, Chinh H. Duong, Anne B. McCoy, Ryan P. Steele & Mark A. Johnson (2020). Spectroscopic Signatures of Mode-Dependent Tunnel Splitting in the Iodide–Water Binary Complex. The Journal of Physical Chemistry A. Vol. 124, 2991-3001. Published, 03/12/2020.
    https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c00...
  • Elizabeth G. Christensen & Ryan P. Steele (2019). Probing the Partial Activation of Water by Open-Shell Interactions, Cl(H2O)1-4. Journal of Physical Chemistry A. Vol. 123, 8657-8673. Published, 09/12/2019.
  • Diana L. Reese & Ryan P. Steele (2019). Nuclear Motion in the Intramolecular Dihydrogen-Bound Regime of an Aminoborane Complex. Journal of Physical Chemistry A. Vol. 123, 6547-6563. Published, 07/03/2019.
  • Sandra E. Brown, Andreas W. Gotz, Xiaolu Cheng, Ryan P. Steele, Vladimir A. Mandelshtam & Francesco Paesani (2017). Monitoring Water Clusters ‘Melt’ Through Vibrational Spectroscopy. Journal of the American Chemical Society. Vol. 139, 7082-7088. Published, 05/03/2017.
  • Jonathan D. Herr & Ryan P. Steele (2016). Signatures of Size-Dependent Structural Patterns in Hydrated Copper (I) Clusters, 𝐶𝑢+(𝐻2𝑂)𝑛=1−10. Journal of Physical Chemistry A. Vol. 120, 10252-10263. Published, 12/01/2016.
  • X. Cheng, Justin J. Talbot & Ryan P. Steele (2016). Tuning Vibrational Mode Localization with Frequency Windowing. Journal of Chemical Physics. Vol. 145, 124112. Published, 09/28/2016.
  • Sarah D. Floris, Justin J. Talbot, Matthew J. Wilkinson, Jonathan D. Herr & Ryan P. Steele (2016). Quantum Molecular Motion in the Mixed Ion-Radical Complex, [(𝐻2𝑂)(𝐻2𝑆)]+. Physical Chemistry Chemical Physics. Vol. 18, 27450-27459. Published, 09/14/2016.
  • Jonathan D. Herr & Ryan P. Steele (2016). Accelerating Ab Initio Molecular Dynamics Simulations by Linear Prediction Methods. Chemical Physics Letters. Vol. 661, 42-47. Published, 08/21/2016.
  • Jonathan D. Herr & Ryan P. Steele (2016). Ion-Radical Pair Separation in Larger Ionized Water Clusters, (𝐻2𝑂)𝑛=6−21. Journal of Physical Chemistry A. Vol. 120, 7225-7239. Published, 08/17/2016.
  • Justin J. Talbot, Xiaolu Cheng, Jonathan D. Herr & Ryan P. Steele (2016). Vibrational Signatures of Electronic Properties in Oxidized Water Clusters: Unraveling the anomalous vibrational spectrum of the water dimer cation. Journal of the American Chemical Society. Vol. 138, 11936-11945. Published, 08/16/2016.
  • Aleksandr Y. Pereverzev, Xiaolu Cheng, Natalia S. Nagornova, Diana L. Reese, Ryan P. Steele & Oleg V. Boyarkin (2016). Vibrational Signatures of Conformer-Specific Interactions in Protonated Tryptophan. Journal of Physical Chemistry A. Vol. 120, 5598-5608. Published, 06/28/2016.
  • Xiaolu Cheng, Jonathan D. Herr & Ryan P. Steele (2016). Accelerating ab initio path integral simulations via imaginary multiple-timestepping. Journal of Chemical Theory and Computation. Vol. 12, 1627-1638. Published, 03/11/2016.
  • Phillippe Rahe, Ryan P. Steele & Clayton C. Williams (2015). Consecutive charging of a molecule-on-insulator ensemble using single-electron tunnelling methods. Nano Letters. Vol. 16, 911. Published, 12/29/2015.
  • Ryan P. Steele (2015). Multiple-timestep ab initio molecular dynamics using an atomic basis set partitioning. Journal of Physical Chemistry A. Vol. 119, 12119. Published, 08/28/2015.
  • Shervin Fatehi & Ryan P. Steele (2015). Multiple-timestep ab initio molecular dynamics based on two-electron integral screening. Journal of Chemical Theory and Computation. Vol. 11, 884-989. Published, 01/16/2015.
  • Jonathan D. Herr, Justin J. Talbot & Ryan P. Steele (2015). Structural progression in clusters of ionized water (𝐻2𝑂)1−5. Journal of Physical Chemistry A. Vol. 119, 752-766. Published, 01/07/2015.
  • Alex J. Sodt, Ye Mei, Gerhard König, Peng Tao, Ryan P. Steele, Bernard R. Brooks & Yihan Shao (2014). Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. I. Estimation of polarization energies. Journal of Physical Chemistry A. Vol. 119, 1151-1523. Published, 10/16/2014.
  • Brandon Mitchell & Ryan P. Steele (2014). Nuclear Motion in the 𝜎-Bound Limit of Metal-𝐻2 Complexes: [𝑀𝑔(𝐻2)𝑛=1−6]2+. Journal of Physical Chemistry A. Vol. 118, 10057-10066. Published, 10/09/2014.
  • Xiaolu Cheng & Ryan P. Steele (2014). Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates. Journal of Chemical Physics. Vol. 141, 104105. Published, 09/10/2014.
  • Martin Head-Gordon & Approx 100 co-authors, including Ryan P. Steele (2014). Advances in molecular quantum chemistry contained in the Q-Chem 4 program package. Molecular Physics. Vol. 113, 184-215. Published, 09/03/2014.
  • Ryan P. Steele (2013). Communication: Multiple-timestep ab initio molecular dynamics with electron correlation. Journal of Chemical Physics. Vol. 139, 011102. Published, 07/01/2013.

Presentations

  • Good Vibrations: New insights from simulations of infrared spectroscopy Brigham Young University Provo, UT . Invited Talk/Keynote, Presented, 01/2024.
  • Good Vibrations: New methods for the simulation of anharmonic spectroscopy University of Utah Salt Lake City, UT . Invited Talk/Keynote, Presented, 09/2023.
  • Taming the Beast: New Developments & Demonstrations of Anharmonic Vibrational Simulations for Larger Chemical Systems Dynamics of Molecular Collisions Snowbird, UT . Invited Talk/Keynote, Presented, 07/2023.
  • New Local-Mode Approaches for Anharmonic Vibrational Spectroscopy Simulations Telluride Science Research Center Anharmonic Vibrations Conference. Invited Talk/Keynote, Presented, 07/2022.
  • WATOC Conference (Vancouver, Canada) *International invited talk - Had to withdraw due to late announcement of lack of virtual option. Invited Talk/Keynote, Other, 07/2022.
  • Exploiting Locality in Anharmonic Vibrational Simulations ACS National Meeting (John Stanton Symposium). Contributed Talk, Presented, 03/2022.
  • Spectral Signatures of Water Activation by Ions & Radicals Queens University (Kingston, Ontario). Invited Talk/Keynote, Presented, 12/2021.
  • Spectral Signatures of Water Activation by Ions & Radicals University of Innsbruck (Innsbruck, Austria). Invited Talk/Keynote, Presented, 06/2021.
  • "Spectral Signatures of Water Activation by Ions & Radicals", Idaho State University. Invited Talk/Keynote, Presented, 10/09/2020.
  • World Association of Theoretically Oriented Chemists (WATOC), Vancouver, BC [Postponed to 2022]. Invited Talk/Keynote, Other, 08/2020.
  • "Spectral Signatures of Water Activation by Ions & Radicals" Department of Energy CTC Virtual Summer Conference Series. Invited Talk/Keynote, Presented, 07/16/2020.
  • Spectral Signatures of Water Activation by Ions & Radicals Gordon Research Conference (“Molecular & Ionic Clusters”), Ventura, CA . Invited Talk/Keynote, Presented, 01/2020.
  • Spectral Signatures of Water Activation by Ions & Radicals Utah Quantum Workshop, Park City, UT. Invited Talk/Keynote, Presented, 09/2019.
  • Spectral Signatures of Water Activation by Ions & Radicals Dynamics of Molecular Collisions, Big Sky, MT . Invited Talk/Keynote, Presented, 08/2019.
  • Department of Energy CTC Meeting, Orlando, FL. Contributed Talk, Other, 05/2019.
  • Department of Energy CTC Meeting, Gaithersburg, MD. Poster, Presented, 05/2019.
  • Recruiting talk: University of Nebraska – Kearney. Invited Talk/Keynote, Presented, 10/2018.
  • Invited Award Lectureship: EuCheMS Conference, Liverpool, UK. Invited Talk/Keynote, Presented, 08/2018.
  • Gordon Research Conference (“Vibrational Spectroscopy”), Biddeford, ME. Invited Talk/Keynote, Presented, 07/2018.
  • Student-invited Lecture Series: TheoChem@Boston seminar series – Harvard, MIT, and Boston Universities . Invited Talk/Keynote, Presented, 02/2018.
  • Sanibel Symposium (“Computational Modelling in Mass Spectrometry and Ion Mobility: Methods for Ion Structure and Reactivity Determination”) St. Petersburg, FL. Invited Talk/Keynote, Presented, 01/2018.
  • Telluride Science Research Center (“New Challenges for Theory in Chemical Dynamics”), Telluride, CO. Invited Talk/Keynote, Presented, 01/2018.