Peer-Reviewed Publications

Link: Prof. Steele's Google Scholar Page

Signatures of Size-Dependent Structural Patterns in Hydrated Copper(I) Clusters, Cu+(H2O)6
J. D. Herr and R. P. Steele
J. Phys. Chem. A "ASAP" (2016).
(Part of the Mark Gordon festschrift issue...congrats, Mark!)

Vibrational Signatures of Electronic Properties in Oxidized Water: Unraveling the Anonamlous Spectrum of the Water Dimer Cation"
J. J. Talbot, X. Cheng, J. D. Herr, and R. P. Steele
J. Am. Chem. Soc. 138, 11936(2016).


Tuning Vibrational Mode Localization with Frequency Windowing
X. Cheng, J. J. Talbot, and R. P. Steele
J. Chem. Phys. 145, 124112 (2016).


Ion-Radical Pair Separation in Larger Oxidized Water Clusters, (H2O)n=6-21+
J. D. Herr and R. P. Steele
J. Phys. Chem. A "ASAP" (2016).


Accelerating ab initio molecular dynamics simulations by linear prediction methods
J. D. Herr and R. P. Steele
"Editor's Choice" Article
Chem. Phys. Lett. 661 42-47 (2016).


Vibrational Signatures of Conformer-Specific Intramolecular Interactions in Protonated Tryptophan
A. Y. Pereverzev, X. Cheng, N. Nagornova, D. Reese, R. P. Steele, and O. Boyarkin
J. Phys. Chem. A ["Just Accepted"] (2016).


Accelerating Ab Initio Path Integral Simulations via Imaginary Multiple-Timestepping
X. Cheng, J.D. Herr, and R. P. Steele
J. Chem. Theor. Comput. 12 1627-1638 (2016).


Consecutive Charging of a Molecule-on-Insulator Ensemble Using Single Electron Tunnelling Methods
P. Rahe, R.P. Steele, and C.C. Williams
Nano. Lett. 16 911-916 (2016).


Multiple-timestep ab initio molecular dynamics using an atomic basis set partitioning.
R. P. Steele
J. Phys. Chem. A 119, 12119-12130 (2015).


Multiple-Time Step Ab Initio Molecular Dynamics Based on Two-Electron Integral Screening
S. Fatehi and R. P. Steele
J. Chem. Theor. Comput. 11, 884-898 (2015).


Structural Progression in Clusters of Ionized Water, (H2O)n=1-5+
J.D. Herr, J. Talbot, and R. P. Steele
J. Phys. Chem. A 119, 752-766 (2015).


Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y. Shao et al (incl R.P. Steele)
Mol. Phys. 113, 184-215 (2015).


Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Calculations. 1. Estimation of Polarization Energies
A.J. Sodt, Y. Mei, G. König, P. Tao, R.P. Steele, B.R. Brooks, and Y. Shao
J. Phys. Chem. A 119, 1511-1523 (2015).


Nuclear Motion in the Sigma-Bound Regime of Metal-H2 Complexes: [Mg(H2)n=1-6]2+
B.K. Mitchell and R.P. Steele
J. Phys. Chem. A 118, 10057-10066 (2014).


Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates
X. Cheng and R.P. Steele
J. Chem. Phys. 141, 104105 (2014).


Communication: Multiple-timestep ab initio molecular dynamics with electron correlation.
R. P. Steele
J. Chem. Phys. 139, 011102 (2013).


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A tiered approach to Monte Carlo sampling with self-consistent field potentials.
R. P. Steele, J. C. Tully.
J. Chem. Phys. 135, 184107 (2011).

The importance of NO⁺(H₂O)₄ in the conversion of NO⁺(H₂O)_n to H₃O⁺(H₂O)_n: Kinetics measurements and statistical rate modeling.
N. Eyet, N. S. Shuman, A. A. Viggiano, J. Troe, R. A. Relph, R. P. Steele, M. A. Johnson.
J. Phys. Chem. A 115, 7582 (2011).

Mixed time slicing in path integral simulations.
R. P. Steele, J. Zwickl, P. Shushkov, J. C. Tully.
J. Chem. Phys. 134, 074112 (2011).

Accelerated ab initio molecular dynamics with response equation extrapolation.
R. P. Steele, J. C. Tully.
Chem. Phys. Lett. 500, 167 (2010).

Ab initio molecular dynamics with dual-basis methods.
R. P. Steele, M. Head-Gordon, J. C. Tully.
J. Phys. Chem. A. 114, 11853 (2010).

How the shape of an H-bonded network controls proton-coupled water activation in HONO formation.
R. A. Relph, B. M. Elliott, R. P. Steele, T. L. Guasco, M. Z. Kamrath, A. B. McCoy, D. P. Schofield, K. D. Jordan, A. A. Viggiano, E. E. Ferguson, M. A. Johnson.
Science 327, 5963 (2009).

The 1,4-phenylenediisocyanide dimer: Gas-phase properties and insights into organic self-assembled monolayers.
R. P. Steele, R. A. DiStasio, Jr., M. Head-Gordon, Y. Li, G. Galli
Phys. Chem. Chem. Phys. 12, 82 (2010).

Potential energy curves for cation-p interactions: Off-axis configurations are also attractive.
M. S. Marshall, R. P. Steele, K. S. Thanthiriwatte, C. D. Sherrill.
J. Phys. Chem. A. 113, 13628 (2009).

The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions.
J. E. Subotnik, R. J. Cave, R. P. Steele, N. Shenvi.
J. Chem. Phys. 130, 234102 (2009).

Non-covalent interactions with dual-basis methods: Pairings for augmented basis sets.
R. P. Steele, R. A. DiStasio, Jr., M. Head-Gordon.
J. Chem. Theor. Comput. 5, 1560 (2009).

Direct observation of photoinduced bent nitrosyl excited-state complexes.
K. R. Sawyer, R. P. Steele, E. A. Glascoe, J. F. Cahoon, J. P. Schlegel, M. Head-Gordon, C. B. Harris.
J. Phys. Chem. A. 112, 8505 (2008).

The analytical gradient of dual-basis resolution-of-the-identity second-order Møller-Plesset perturbation theory.
R. A. DiStasio, Jr., R. P. Steele, M. Head-Gordon.
Mol. Phys. 105, 2731 (2007).

Dual-basis SCF methods: 6-31G* calculations with a minimal 6-4G basis.
R. P. Steele, M. Head-Gordon.
Mol. Phys. 105, 2455 (2007).

An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to the alanine tetrapeptide conformational energy analysis.
R. A. DiStasio, Jr., R. P. Steele, Y. Shao, M. Head-Gordon.
J. Comput. Chem. 28, 839 (2007).

On the T-shaped structures of the benzene dimer
R. A. DiStasio, Jr., G. von Helden, R. P. Steele, Y. Shao, M. Head-Gordon.
Chem. Phys. Lett. 437, 227 (2007).

Dual-basis analytic gradients: I. Self-Consistent Field Theory.
R. P. Steele, Y. Shao, R. A. DiStasio, Jr., M. Head-Gordon.
J. Phys. Chem. A. 110, 13915 (2006).


Dual-Basis Second-Order Møller-Plesset Perturbation Theory: A reduced-cost reference for correlation calculations.
R. P. Steele, R. A. DiStasio, Jr., Y. Shao, J. Kong, M. Head-Gordon.
J. Chem. Phys. 125, 074108 (2006).

Advances in methods and algorithms in a modern quantum chemistry program package. (Q-Chem software development reference).
Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O’Neill, R. A. DiStasio, Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon.
Phys. Chem. Chem. Phys. 8, 3172 (2006).