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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