Ryan P. Steele, Ph.D.

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Talbot JJ, Cheng X, Herr JD, et al. (2016) Vibrational Signatures of Electronic Properties in Oxidized Water: Unraveling the anomalous spectrum of the water dimer cation. Journal of the American Chemical Society
Pereverzev AY, Cheng X, Nagornova NS, et al. (2016) Vibrational Signatures of Conformer-Specific Intramolecular Interactions in Protonated Tryptophan. The Journal of Physical Chemistry. A
Cheng X, Herr JD, Steele RP. (2016) Accelerating Ab Initio Path Integral Simulations via Imaginary Multiple-Timestepping. Journal of Chemical Theory and Computation
Rahe P, Steele RP, Williams CC. (2015) Consecutive charging of a molecule-on-insulator ensemble using single electron tunnelling methods. Nano Letters
Fatehi S, Steele RP. (2015) Multiple-Time Step Ab Initio Molecular Dynamics Based on Two-Electron Integral Screening. Journal of Chemical Theory and Computation. 11: 884-98
Steele RP. (2015) Multiple-Timestep ab Initio Molecular Dynamics Using an Atomic Basis Set Partitioning. The Journal of Physical Chemistry. A
Herr JD, Talbot J, Steele RP. (2015) Structural progression in clusters of ionized water, (H2O)n=1-5(+). The Journal of Physical Chemistry. A. 119: 752-66
Sodt AJ, Mei Y, König G, et al. (2015) Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies. The Journal of Physical Chemistry. A. 119: 1511-23
Shao Y, Gan Z, Epifanovsky E, et al. (2015) Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Molecular Physics. 113: 184-215
Mitchell BK, Steele RP. (2014) Nuclear motion in the σ-bound regime of metal-H₂ complexes: [Mg(H₂)(n=1-6)]²⁺. The Journal of Physical Chemistry. A. 118: 10057-66