Ryan P. Steele, Ph.D. - Publications

2008 University of California, Berkeley, Berkeley, CA 
Theoretical Chemistry

31 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2016 Talbot JJ, Cheng X, Herr JD, Steele RP. Vibrational Signatures of Electronic Properties in Oxidized Water: Unraveling the anomalous spectrum of the water dimer cation. Journal of the American Chemical Society. PMID 27529735 DOI: 10.1021/jacs.6b07182  1
2016 Pereverzev AY, Cheng X, Nagornova NS, Reese DL, Steele RP, Boyarkin OV. Vibrational Signatures of Conformer-Specific Intramolecular Interactions in Protonated Tryptophan. The Journal of Physical Chemistry. A. PMID 27351636 DOI: 10.1021/acs.jpca.6b05605  1
2016 Cheng X, Herr JD, Steele RP. Accelerating Ab Initio Path Integral Simulations via Imaginary Multiple-Timestepping. Journal of Chemical Theory and Computation. PMID 26966920 DOI: 10.1021/acs.jctc.6b00021  1
2016 Cheng X, Talbot JJ, Steele RP. Tuning vibrational mode localization with frequency windowing Journal of Chemical Physics. 145. DOI: 10.1063/1.4963109  1
2015 Rahe P, Steele RP, Williams CC. Consecutive charging of a molecule-on-insulator ensemble using single electron tunnelling methods. Nano Letters. PMID 26713686 DOI: 10.1021/acs.nanolett.5b03725  1
2015 Fatehi S, Steele RP. Multiple-Time Step Ab Initio Molecular Dynamics Based on Two-Electron Integral Screening. Journal of Chemical Theory and Computation. 11: 884-98. PMID 26579742 DOI: 10.1021/ct500904x  1
2015 Steele RP. Multiple-Timestep ab Initio Molecular Dynamics Using an Atomic Basis Set Partitioning. The Journal of Physical Chemistry. A. PMID 26317572 DOI: 10.1021/acs.jpca.5b05850  1
2015 Herr JD, Talbot J, Steele RP. Structural progression in clusters of ionized water, (H2O)n=1-5(+). The Journal of Physical Chemistry. A. 119: 752-66. PMID 25565301 DOI: 10.1021/jp509698y  1
2015 Sodt AJ, Mei Y, König G, Tao P, Steele RP, Brooks BR, Shao Y. 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. PMID 25321186 DOI: 10.1021/jp5072296  1
2015 Shao Y, Gan Z, Epifanovsky E, Gilbert ATB, Wormit M, Kussmann J, Lange AW, Behn A, Deng J, Feng X, Ghosh D, Goldey M, Horn PR, Jacobson LD, Kaliman I, ... ... Steele RP, et al. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Molecular Physics. 113: 184-215. DOI: 10.1080/00268976.2014.952696  1
2014 Mitchell BK, Steele RP. 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. PMID 25300028 DOI: 10.1021/jp5048979  1
2014 Cheng X, Steele RP. Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates. The Journal of Chemical Physics. 141: 104105. PMID 25217902 DOI: 10.1063/1.4894507  1
2013 Steele RP. Communication: Multiple-timestep ab initio molecular dynamics with electron correlation. The Journal of Chemical Physics. 139: 011102. PMID 23822286 DOI: 10.1063/1.4812568  1
2011 Steele RP, Tully JC. A tiered approach to Monte Carlo sampling with self-consistent field potentials. The Journal of Chemical Physics. 135: 184107. PMID 22088052 DOI: 10.1063/1.3660224  1
2011 Eyet N, Shuman NS, Viggiano AA, Troe J, Relph RA, Steele RP, Johnson MA. The importance of NO+ (H2O)4 in the conversion of NO+ (H2O)n to H3O+ (H2O)n: I. Kinetics measurements and statistical rate modeling. The Journal of Physical Chemistry. A. 115: 7582-90. PMID 21591810 DOI: 10.1021/jp2032803  1
2011 Steele RP, Zwickl J, Shushkov P, Tully JC. Mixed time slicing in path integral simulations. The Journal of Chemical Physics. 134: 074112. PMID 21341833 DOI: 10.1063/1.3518714  1
2010 Steele RP, Head-Gordon M, Tully JC. Ab initio molecular dynamics with dual basis set methods. The Journal of Physical Chemistry. A. 114: 11853-60. PMID 20939545 DOI: 10.1021/jp107342g  1
2010 Relph RA, Guasco TL, Elliott BM, Kamrath MZ, McCoy AB, Steele RP, Schofield DP, Jordan KD, Viggiano AA, Ferguson EE, Johnson MA. How the shape of an H-bonded network controls proton-coupled water activation in HONO formation. Science (New York, N.Y.). 327: 308-12. PMID 20075247 DOI: 10.1126/science.1177118  1
2010 Steele RP, Distasio RA, Head-Gordon M, Li Y, Galli G. The 1,4-phenylenediisocyanide dimer: gas-phase properties and insights into organic self-assembled monolayers. Physical Chemistry Chemical Physics : Pccp. 12: 82-96. PMID 20024447 DOI: 10.1039/b902194a  1
2010 Steele RP, Tully JC. Accelerated ab initio molecular dynamics with response equation extrapolation Chemical Physics Letters. 500: 167-171. DOI: 10.1016/j.cplett.2010.10.003  1
2009 Steele RP, DiStasio RA, Head-Gordon M. Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets. Journal of Chemical Theory and Computation. 5: 1560-72. PMID 26609849 DOI: 10.1021/ct900058p  1
2009 Marshall MS, Steele RP, Thanthiriwatte KS, Sherrill CD. Potential energy curves for cation-pi interactions: off-axis configurations are also attractive. The Journal of Physical Chemistry. A. 113: 13628-32. PMID 19886621 DOI: 10.1021/jp906086x  1
2009 Subotnik JE, Cave RJ, Steele RP, Shenvi N. The initial and final states of electron and energy transfer processes: diabatization as motivated by system-solvent interactions. The Journal of Chemical Physics. 130: 234102. PMID 19548706 DOI: 10.1063/1.3148777  1
2008 Sawyer KR, Steele RP, Glascoe EA, Cahoon JF, Schlegel JP, Head-Gordon M, Harris CB. Direct observation of photoinduced bent nitrosyl excited-state complexes. The Journal of Physical Chemistry. A. 112: 8505-14. PMID 18729431 DOI: 10.1021/jp802705w  1
2007 Distasio RA, Steele RP, Rhee YM, Shao Y, Head-Gordon M. An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: application to alanine tetrapeptide conformational analysis. Journal of Computational Chemistry. 28: 839-56. PMID 17219361 DOI: 10.1002/jcc.20604  1
2007 Distasio RA, Steele RP, Head-Gordon M. The analytical gradient of dual-basis resolution-of-the-identity second-order Møller-Plesset perturbation theory Molecular Physics. 105: 2731-2742. DOI: 10.1080/00268970701624687  1
2007 Steele RP, Head-Gordon M. Dual-basis self-consistent field methods: 6-31G* calculations with a minimal 6-4G primary basis Molecular Physics. 105: 2455-2473. DOI: 10.1080/00268970701519754  1
2007 DiStasio RA, von Helden G, Steele RP, Head-Gordon M. On the T-shaped structures of the benzene dimer Chemical Physics Letters. 437: 277-283. DOI: 10.1016/j.cplett.2007.02.034  1
2006 Steele RP, Shao Y, DiStasio RA, Head-Gordon M. Dual-basis analytic gradients. 1. Self-consistent field theory. The Journal of Physical Chemistry. A. 110: 13915-22. PMID 17181351 DOI: 10.1021/jp065444h  1
2006 Steele RP, DiStasio RA, Shao Y, Kong J, Head-Gordon M. Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations. The Journal of Chemical Physics. 125: 074108. PMID 16942323 DOI: 10.1063/1.2234371  1
2006 Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, ... ... Steele RP, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/b517914a  1
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