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Ryan P. Steele, Ph.D. - Publications

Affiliations: 
2008 University of California, Berkeley, Berkeley, CA, United States 
Area:
Theoretical Chemistry
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43 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
2023 Yang EL, Spencer RJ, Zhanserkeev AA, Talbot JJ, Steele RP. Accelerating and stabilizing the convergence of vibrational self-consistent field calculations via the direct inversion of the iterative subspace (vDIIS) algorithm. The Journal of Chemical Physics. 159. PMID 37606324 DOI: 10.1063/5.0160363  0.343
2021 Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Steele RP, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522  0.598
2021 Zhanserkeev AA, Talbot JJ, Steele RP. Adiabatic Molecular Orbital Tracking in Molecular Dynamics. Journal of Chemical Theory and Computation. 17: 4675-4685. PMID 34323487 DOI: 10.1021/acs.jctc.1c00553  0.392
2020 Riera M, Talbot JJ, Steele RP, Paesani F. Infrared signatures of isomer selectivity and symmetry breaking in the Cs(HO) complex using many-body potential energy functions. The Journal of Chemical Physics. 153: 044306. PMID 32752679 DOI: 10.1063/5.0013101  0.424
2020 Christensen EG, Steele RP. Stepwise Activation of Water by Open-Shell Interactions, Cl(HO). The Journal of Physical Chemistry. A. PMID 32243169 DOI: 10.1021/Acs.Jpca.0C01544  0.324
2020 Talbot JJ, Yang N, Huang M, Duong CH, McCoy AB, Steele RP, Johnson MA. Spectroscopic Signatures of Mode-Dependent Tunnel Splitting in the Iodide-Water Binary Complex. The Journal of Physical Chemistry. A. PMID 32162519 DOI: 10.1021/Acs.Jpca.0C00853  0.375
2019 Christensen EG, Steele RP. Probing the Partial Activation of Water by Open-Shell Interactions, Cl(HO). The Journal of Physical Chemistry. A. PMID 31513400 DOI: 10.1021/Acs.Jpca.9B07235  0.371
2019 Reese DL, Steele RP. Nuclear Motion in the Intramolecular Dihydrogen-Bound Regime of an Aminoborane Complex. The Journal of Physical Chemistry. A. PMID 31268324 DOI: 10.1021/Acs.Jpca.9B05219  0.366
2017 Brown SE, Götz AW, Cheng X, Steele RP, Mandelshtam VA, Paesani F. Monitoring Water Clusters "Melt" Through Vibrational Spectroscopy. Journal of the American Chemical Society. PMID 28464604 DOI: 10.1021/Jacs.7B03143  0.379
2016 Herr JD, Steele RP. Signatures of Size-Dependent Structural Patterns in Hydrated Copper(I) Clusters, Cu(+)(H2O)n=1-10. The Journal of Physical Chemistry. A. PMID 27981838 DOI: 10.1021/Acs.Jpca.6B10346  0.313
2016 Cheng X, Talbot JJ, Steele RP. Tuning vibrational mode localization with frequency windowing. The Journal of Chemical Physics. 145: 124112. PMID 27782624 DOI: 10.1063/1.4963109  0.304
2016 Floris SD, Talbot JJ, Wilkinson MJ, Herr JD, Steele RP. Quantum molecular motion in the mixed ion-radical complex, [(HO)(HS)]. Physical Chemistry Chemical Physics : Pccp. 18: 27450-27459. PMID 27711703 DOI: 10.1039/C6Cp05299A  0.392
2016 Herr JD, Steele RP. Ion-Radical Pair Separation in Larger Oxidized Water Clusters, (H2O)(+)n=6-21. The Journal of Physical Chemistry. A. PMID 27533127 DOI: 10.1021/Acs.Jpca.6B07465  0.335
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  0.378
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  0.396
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  0.496
2016 Herr JD, Steele RP. Accelerating ab initio molecular dynamics simulations by linear prediction methods Chemical Physics Letters. 661: 42-47. DOI: 10.1016/J.Cplett.2016.08.050  0.376
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  0.324
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  0.742
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  0.401
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  0.331
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  0.733
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  0.696
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  0.323
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  0.359
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  0.421
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  0.626
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  0.623
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  0.689
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  0.322
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  0.544
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  0.631
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  0.577
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  0.589
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  0.639
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  0.473
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  0.755
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  0.513
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  0.549
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  0.47
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  0.635
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  0.686
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  0.689
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