| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3239 | 2015 |
| Advances in methods and algorithms in a modern quantum chemistry program package Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006 | 3026 | 2006 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of Chemical Physics 155 (8), 084801, 2021 | 900 | 2021 |
| Potential energy curves for cation− π interactions: off-axis configurations are also attractive MS Marshall, RP Steele, KS Thanthiriwatte, CD Sherrill The Journal of Physical Chemistry A 113 (48), 13628-13632, 2009 | 178 | 2009 |
| An improved algorithm for analytical gradient evaluation in resolution‐of‐the‐identity second‐order Møller‐Plesset perturbation theory: Application to alanine tetrapeptide … RA Distasio Jr, RP Steele, YM Rhee, Y Shao, M Head‐Gordon Journal of Computational Chemistry 28 (5), 839-856, 2007 | 168 | 2007 |
| The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions JE Subotnik, RJ Cave, RP Steele, N Shenvi The Journal of chemical physics 130 (23), 234102, 2009 | 165 | 2009 |
| On the T-shaped structures of the benzene dimer RA DiStasio Jr, G von Helden, RP Steele, M Head-Gordon Chemical physics letters 437 (4-6), 277-283, 2007 | 152 | 2007 |
| Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates X Cheng, RP Steele The Journal of chemical physics 141 (10), 104105, 2014 | 137 | 2014 |
| Dual-basis second-order Møller-Plesset perturbation theory: A reduced-cost reference for correlation calculations RP Steele, RA DiStasio Jr, Y Shao, J Kong, M Head-Gordon The Journal of chemical physics 125 (7), 074108, 2006 | 115 | 2006 |
| How the shape of an H-bonded network controls proton-coupled water activation in HONO formation RA Relph, TL Guasco, BM Elliott, MZ Kamrath, AB McCoy, RP Steele, ... Science 327 (5963), 308-312, 2010 | 114 | 2010 |
| Monitoring Water Clusters “Melt” Through Vibrational Spectroscopy SE Brown, AW Götz, X Cheng, RP Steele, VA Mandelshtam, F Paesani Journal of the American Chemical Society 139 (20), 7082-7088, 2017 | 99 | 2017 |
| Tuning vibrational mode localization with frequency windowing X Cheng, JJ Talbot, RP Steele The Journal of Chemical Physics 145 (12), 124112, 2016 | 61 | 2016 |
| Non-covalent interactions with dual-basis methods: Pairings for augmented basis sets RP Steele, RA DiStasio Jr, M Head-Gordon Journal of Chemical Theory and Computation 5 (6), 1560-1572, 2009 | 55 | 2009 |
| Q-Chem, version 3.0. Q-chem Y Shao, L Fusti-Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Inc.: Pittsburgh, PA, 2007 | 49 | 2007 |
| Structural Progression in Clusters of Ionized Water,(H2O) n= 1–5+ JD Herr, J Talbot, RP Steele The Journal of Physical Chemistry A 119 (4), 752-766, 2015 | 48 | 2015 |
| Role of Ligand-Bound CO2 in the Hydrogenation of CO2 to Formate with a (PNP)Mn Catalyst K Schlenker, EG Christensen, AA Zhanserkeev, GR McDonald, EL Yang, ... ACS Catalysis 11 (13), 8358-8369, 2021 | 46 | 2021 |
| Dual-basis analytic gradients. 1. Self-consistent field theory RP Steele, Y Shao, RA DiStasio, M Head-Gordon The Journal of Physical Chemistry A 110 (51), 13915-13922, 2006 | 43 | 2006 |
| Vibrational Signatures of Conformer-Specific Intramolecular Interactions in Protonated Tryptophan AY Pereverzev, X Cheng, NS Nagornova, DL Reese, RP Steele, ... The Journal of Physical Chemistry A 120 (28), 5598-5608, 2016 | 42 | 2016 |
| The analytical gradient of dual-basis resolution-of-the-identity second-order Møller–Plesset perturbation theory RA Distasio Jr, RP Steele, M Head-Gordon Molecular Physics 105 (19-22), 2731-2742, 2007 | 39 | 2007 |
| Dual-basis self-consistent field methods: 6-31G* calculations with a minimal 6-4G primary basis RP Steele, M Head-Gordon Molecular Physics 105 (19-22), 2455-2473, 2007 | 37 | 2007 |