| The correlation-consistent composite approach: Application to the G3/99 test set NJ DeYonker, T Grimes, S Yockel, A Dinescu, B Mintz, TR Cundari, ... The Journal of chemical physics 125 (10), 2006 | 170 | 2006 |
| Scattering Dynamics of Hyperthermal Oxygen Atoms on Ionic Liquid Surfaces: [emim][NTf2] and [C12mim][NTf2] B Wu, J Zhang, TK Minton, KG McKendrick, JM Slattery, S Yockel, ... The Journal of Physical Chemistry C 114 (9), 4015-4027, 2010 | 68 | 2010 |
| Experimental-computational study of shear interactions within double-walled carbon nanotube bundles T Filleter, S Yockel, M Naraghi, JT Paci, OC Compton, ML Mayes, ... Nano letters 12 (2), 732-742, 2012 | 66 | 2012 |
| Core-level binding energy shifts in Pt–Ru nanoparticles: a puzzle resolved A Lewera, WP Zhou, R Hunger, W Jaegermann, A Wieckowski, S Yockel, ... Chemical Physics Letters 447 (1-3), 39-43, 2007 | 43 | 2007 |
| Photophysics and bonding in neutral gold (I) organometallic complexes with an extended aurophilic supramolecular structure O Elbjeirami, S Yockel, CF Campana, AK Wilson, MA Omary Organometallics 26 (10), 2550-2560, 2007 | 36 | 2007 |
| Core-valence correlation consistent basis sets for second-row atoms (Al–Ar) revisited S Yockel, AK Wilson Theoretical Chemistry Accounts 120, 119-131, 2008 | 33 | 2008 |
| Modeling O(3P) and Ar Scattering from the Ionic Liquid [emim][NO3] at 5 eV with Hybrid QM/MM Molecular Dynamics S Yockel, GC Schatz The Journal of Physical Chemistry B 114 (45), 14241-14248, 2010 | 29 | 2010 |
| Accurate energetics of small molecules containing third-row atoms Ga–Kr: A comparison of advanced ab initio and density functional theory S Yockel, B Mintz, AK Wilson The Journal of chemical physics 121 (1), 60-77, 2004 | 25 | 2004 |
| The existence of FKrCF3, FKrSiF3, and FKrGeF3: A theoretical study S Yockel, A Garg, AK Wilson Chemical physics letters 411 (1-3), 91-97, 2005 | 24 | 2005 |
| Structure and stability of the organo-noble gas molecules XNgCCX and XNgCCNgX (Ng= Kr, Ar; X= F, Cl) S Yockel, E Gawlik, AK Wilson The Journal of Physical Chemistry A 111 (44), 11261-11268, 2007 | 22 | 2007 |
| Relativistic effects determined using the Douglas–Kroll contracted basis sets and correlation consistent basis sets with small-core relativistic pseudopotentials S Yockel, AK Wilson The Journal of chemical physics 122 (17), 2005 | 20 | 2005 |
| An ab initio study of the noble gas compound HKrCl S Yockel, JJ Seals III, AK Wilson Chemical physics letters 393 (4-6), 448-452, 2004 | 19 | 2004 |
| Modeling Reactive Scattering of F(2P) at a Liquid Squalane Interface: A Hybrid QM/MM Molecular Dynamics Study BK Radak, S Yockel, D Kim, GC Schatz The Journal of Physical Chemistry A 113 (26), 7218-7226, 2009 | 17 | 2009 |
| Dynamic QM/MM: a hybrid approach to simulating gas-liquid interactions S Yockel, GC Schatz Multiscale molecular methods in applied chemistry, 43-67, 2012 | 15 | 2012 |
| Advancing the workforce that supports computationally and data intensive research P Schmitz, S Yockel, C Mizumoto, T Cheatham, D Brunson Computing in Science & Engineering 23 (5), 19-27, 2021 | 9 | 2021 |
| Characterizing the US research computing and data (RCD) workforce C Maimone, S Yockel, T Middelkoop, A Stauffer, C Reidy Practice and Experience in Advanced Research Computing, 1-7, 2022 | 6 | 2022 |
| Erratum to ‘SO3 revisited: Impact of tight d augmented correlation consistent basis sets on atomization energy and structure’[Chem. Phys. Lett. 394 (2004) 105–109] S Yockel, AK Wilson Chemical Physics Letters 4 (429), 645-646, 2006 | 6 | 2006 |
| Cultivating the Cyberinfrastructure Workforce via an Intermediate/Advanced Virtual Residency Workshop H Neeman, HM Al-Azzawi, D Brunson, W Burke, D Colbry, JT Falgout, ... Proceedings of the Practice and Experience in Advanced Research Computing on …, 2019 | 5 | 2019 |
| Exploring untrusted distributed storage for high performance computing A Smith, J Riley, M Syed, M Kupcevic, P Edmon, S Yockel Proceedings of the Practice and Experience in Advanced Research Computing on …, 2019 | 4 | 2019 |
| Inelastic and Reactive Scattering Dynamics of Hyperthermal Oxygen Atoms on Ionic Liquid Surfaces: and B Wu, J Zhang, TK Minton, KG McKendrick, JM Slattery, S Yockel, ... AIP Conference Proceedings 1333 (1), 516-521, 2011 | 4 | 2011 |
