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 [C12 mim][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
67 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(3 P) 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(2 P) 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