Ryan P. Steele, Ph.D. - Publications

Affiliations: 
2008 University of California, Berkeley, Berkeley, CA 
Area:
Theoretical Chemistry

30 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
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  0.562
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  0.491
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  0.331
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  0.322
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  0.336
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  0.435
2016 Cheng X, Talbot JJ, Steele RP. Tuning vibrational mode localization with frequency windowing Journal of Chemical Physics. 145. DOI: 10.1063/1.4963109  0.322
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  0.371
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  0.854
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  0.457
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  0.802
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  0.706
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  0.379
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  0.423
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  0.684
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  0.569
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  0.77
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  0.773
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  0.695
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  0.818
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  0.586
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  0.628
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  0.544
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  0.85
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  0.782
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  0.682
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  0.766
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  0.827
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  0.853
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  0.808
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