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
Cheng X, Talbot JJ, Steele RP. (2016) Tuning vibrational mode localization with frequency windowing Journal of Chemical Physics. 145
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