| 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 |
|
| Low-probability matches (unlikely to be authored by this person) |
| 2023 |
Zhanserkeev AA, Yang EL, Steele RP. Accelerating Anharmonic Spectroscopy Simulations via Local-Mode, Multilevel Methods. Journal of Chemical Theory and Computation. 19: 5572-5585. PMID 37555634 DOI: 10.1021/acs.jctc.3c00589 |
0.289 |
|
| 2023 |
Christensen EG, Lutz KT, Spencer RJ, Steele RP. Persistence of a Delocalized Radical in Larger Clusters of Hydrated Copper(II) Hydroxide, CuOH(HO). The Journal of Physical Chemistry. A. 127: 6647-6659. PMID 37587877 DOI: 10.1021/acs.jpca.3c03718 |
0.283 |
|
| 2021 |
Christensen EG, Lutz KT, Steele RP. Electronic Structure and Vibrational Signatures of the Delocalized Radical in Hydrated Clusters of Copper("II") Hydroxide CuOH(HO). The Journal of Physical Chemistry. A. 125: 3631-3645. PMID 33881321 DOI: 10.1021/acs.jpca.1c01547 |
0.255 |
|
| 2022 |
Reese DL, Steele RP. Molecular Motion in the Interconverting σ-H, Di-, and Tri-hydride Regimes: . The Journal of Physical Chemistry. A. PMID 36154020 DOI: 10.1021/acs.jpca.2c03397 |
0.23 |
|
| 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 |
0.229 |
|
| 2012 |
Fonacier L, Steele R, Davis-Lorton M, Aquino M. Author response. Anaphylaxis in the community setting: determining risk factors for admission--the role of asthma. Annals of Allergy, Asthma & Immunology : Official Publication of the American College of Allergy, Asthma, & Immunology. 110: 128-9. PMID 23352539 DOI: 10.1016/J.Anai.2012.11.015 |
0.209 |
|
| 2023 |
Christensen EG, Steele RP. Structural, Thermodynamic, and Spectroscopic Evolution in the Hydration of Copper(II) Ions, Cu(HO). The Journal of Physical Chemistry. A. 127: 6660-6676. PMID 37552878 DOI: 10.1021/acs.jpca.3c03719 |
0.2 |
|
| 2023 |
Yang EL, Talbot JJ, Spencer RJ, Steele RP. Pitfalls in the n-mode representation of vibrational potentials. The Journal of Chemical Physics. 159. PMID 38010326 DOI: 10.1063/5.0176612 |
0.193 |
|
| 2020 |
Shin JJ, Liauw D, Siddiqui S, Lee J, Chung EJ, Steele R, Hsu FI, Price C, Kang I. Immunological and Clinical Phenotyping in Primary Antibody Deficiencies: a Growing Disease Spectrum. Journal of Clinical Immunology. PMID 32239366 DOI: 10.1007/S10875-020-00773-Y |
0.184 |
|
| 2016 |
Cheng X, Talbot JJ, Steele RP. Tuning vibrational mode localization with frequency windowing Journal of Chemical Physics. 145. DOI: 10.1063/1.4963109 |
0.168 |
|
| 2020 |
Azmy V, Benson J, Love K, Steele R. Idiopathic Nonhistaminergic Acquired Angioedema in a Patient with COVID-19. Annals of Allergy, Asthma & Immunology : Official Publication of the American College of Allergy, Asthma, & Immunology. PMID 32621992 DOI: 10.1016/J.Anai.2020.06.039 |
0.168 |
|
| 1993 |
Carter DC, Steele RP. A practical method for estimating the orientation of eolian dune sands from deviated wells: an example from the Rotliegendes Group of the southern North Sea Journal of Sedimentary Petrology. 63: 746-750. |
0.131 |
|
| 1983 |
Hayes W, Ironside CN, Ryan JF, Steele RP, Taylor RA. Picosecond studies of luminescence of cis polyacetylene Journal of Physics C: Solid State Physics. 16: L729-L732. DOI: 10.1088/0022-3719/16/20/008 |
0.102 |
|
| 2012 |
Steele R, Camacho-Halili M, Rosenthal B, Davis-Lorton M, Aquino M, Fonacier L. Anaphylaxis in the community setting: Determining risk factors for admission Annals of Allergy, Asthma and Immunology. 109: 133-136. PMID 22840255 DOI: 10.1016/j.anai.2012.06.003 |
0.099 |
|
| 1993 |
Steele RP, Allan RM, Allinson GJ, Booth AJ. Hyde: A proposed field development in the Southern North Sea using horizontal wells Petroleum Geology Conference Proceedings. 4: 1465-1472. DOI: 10.1144/0041465 |
0.083 |
|
| 1998 |
Ishak IB, Steele RP, Macaulay RC, Stephenson PM, Al Mantheri SM. Review of horizontal drilling Spe Reprint Series. 190-197. |
0.068 |
|
| 2020 |
Brooks JP, Harada K, Le NK, Steele R. POPs Case Report: A 79-year-old man with persistent eosinophilia and elevated immunoglobulin E. Allergy and Asthma Proceedings. PMID 32703335 DOI: 10.2500/aap.2020.41.200016 |
0.058 |
|
| 2022 |
Purtell C, Mehta M, Steele R, Schoenfeld M. Urgent desensitization for severe amiodarone intolerance with a 12-step protocol. Journal of Cardiovascular Electrophysiology. PMID 36150137 DOI: 10.1111/jce.15689 |
0.053 |
|
| 1990 |
Fraser AJ, Nash DF, Steele RP, Ebdon CC. A regional assessment of the intra-Carboniferous play of Northern England Geological Society Special Publication. 50: 417-440. DOI: 10.1144/GSL.SP.1990.050.01.26 |
0.037 |
|
| 2006 |
Huan C, Kelly ML, Steele R, Shapira I, Gottesman SR, Roman CA. Transcription factors TFE3 and TFEB are critical for CD40 ligand expression and thymus-dependent humoral immunity. Nature Immunology. 7: 1082-91. PMID 16936731 DOI: 10.1038/ni1378 |
0.034 |
|
| 1985 |
Steele RP. Early Permian (Rotliegendes) palaeowinds of the North Sea-comment Sedimentary Geology. 45: 293-297. DOI: 10.1016/0037-0738(85)90006-5 |
0.022 |
|
| 2021 |
Kuster JK, Unlu S, Makin TA, Par-Young J, Simonov M, Shafi S, Balanda M, Randolph C, Steele R, Hsu FI, Price C, Kohli-Pamnani A, Borish L, Lawrence MG, Kang I, et al. Low IgG trough and lymphocyte subset counts are associated with hospitalization for COVID-19 in patients with primary antibody deficiency. The Journal of Allergy and Clinical Immunology. in Practice. PMID 34929372 DOI: 10.1016/j.jaip.2021.11.030 |
0.01 |
|
| 1983 |
Steele RP. Longitudinal Draa in The Permian Yellow Sands of North-Fast England Developments in Sedimentology. 38: 543-550. DOI: 10.1016/S0070-4571(08)70812-4 |
0.01 |
|
| 1983 |
Steele RP. Longitudinal draa in the Permian Yellow Sands of north-east England ( aeolian bedforms). Eolian Sediments and Processes. 543-550. |
0.01 |
|
| 1964 |
Austin L, Phillis JW, Steele RP. The distribution of cholinesterase in cat cerebellar cortex. Experientia. 20: 218-9. PMID 5854167 DOI: 10.1007/BF02135412 |
0.01 |
|
| Hide low-probability matches. |