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Scott Yockel, PhD

Director of Research Computing

scott yockelScott joined Research Computing in February 2015 as Senior Team Lead of HPC, and transitioned to Director in December 2017.  He has extensive experience in research computing, HPC system administration, and a number of years of program management. Having been on both sides of HPC as a researcher and administrator, he values the importance of providing efficient and streamlined computing resources that expedite the process of scientific breakthroughs.

His research domain expertise is in Computational Chemistry with an overlap of Materials Science and Mechanical Engineering. Under the direction of Prof. Angela Wilson at UNT, his Ph.D. work focused on rigorous electronic structure methods and basis set development to predict high-accuracy thermochemistry. At Northwestern he broadened his research experience as a postdoctoral fellow under Prof. George Schatz. While there, he modeled gas-liquid surface interactions through hybrid QM/MM direct dynamics simulations and also predicted stress/strain curves of functionalized carbon nanotube bundles.

While not in the office, Scott enjoys playing with his toddler girl, and cooking, gardening, and traveling with his wife. As a 7-year bike commuter in Chicago and Dallas, he is adjusting to walking to work in Cambridge, but will instead be spending the time joyfully riding around town with his wife and kid in tow.

Follow Scott on Twitter: @compchemguy

38 Oxford Street | Room 201-A | Cambridge, MA 02138
Email: scott_yockel@harvard.edu

Publications

  • DeYonker, N.J., Grimes, T., Yockel, S., Dinescu, A., Mintz, B., Cundari, T.R. and Wilson, A.K., 2006. The correlation-consistent composite approach: Application to the G3/99 test set. The Journal of chemical physics125(10), p.104111.
  • Radak, B.K., Yockel, S., Kim, D. and Schatz, G.C., 2009. Modeling reactive scattering of F (2P) at a liquid squalane interface: a hybrid QM/MM molecular dynamics study. The Journal of Physical Chemistry A113(26), pp.7218-7226.
  • Yockel, S. and Schatz, G.C., 2011. Dynamic QM/MM: a hybrid approach to simulating gas-liquid interactions. Multiscale Molecular Methods in Applied Chemistry, pp.43-67.
  • Yockel, S., Seals III, J.J. and Wilson, A.K., 2004. An ab initio study of the noble gas compound HKrCl. Chemical physics letters393(4-6), pp.448-452.
  • Yockel, S., Gawlik, E. and Wilson, A.K., 2007. Structure and Stability of the Organo-Noble Gas Molecules XNgCCX and XNgCCNgX (Ng= Kr, Ar; X= F, Cl). The Journal of Physical Chemistry A111(44), pp.11261-11268.
  • Yockel, S. and Wilson, A.K., 2005. Relativistic effects determined using the Douglas–Kroll contracted basis sets and correlation consistent basis sets with small-core relativistic pseudopotentials. The Journal of chemical physics122(17), p.174310.
  • Yockel, S., Garg, A. and Wilson, A.K., 2005. The existence of FKrCF3, FKrSiF3, and FKrGeF3: A theoretical study. Chemical physics letters411(1-3), pp.91-97.
  • Yockel, S., Mintz, B. and Wilson, A.K., 2004. Accurate energetics of small molecules containing third-row atoms Ga–Kr: A comparison of advanced ab initio and density functional theory. The Journal of chemical physics121(1), pp.60-77.
  • Yockel, S. and Wilson, A.K., 2008. Core-valence correlation consistent basis sets for second-row atoms (Al–Ar) revisited. Theoretical Chemistry Accounts120(1-3), pp.119-131.
  • Elbjeirami, O., Yockel, S., Campana, C.F., Wilson, A.K. and Omary, M.A., 2007. Photophysics and Bonding in Neutral Gold (I) Organometallic Complexes with an Extended Aurophilic Supramolecular Structure. Organometallics26(10), pp.2550-2560.
  • Lewera, A., Zhou, W.P., Hunger, R., Jaegermann, W., Wieckowski, A., Yockel, S. and Bagus, P.S., 2007. Core-level binding energy shifts in Pt–Ru nanoparticles: a puzzle resolved. Chemical Physics Letters447(1-3), pp.39-43.
  • Filleter, T., Yockel, S., Naraghi, M., Paci, J.T., Compton, O.C., Mayes, M.L., Nguyen, S.T., Schatz, G.C. and Espinosa, H.D., 2012. Experimental-computational study of shear interactions within double-walled carbon nanotube bundles. Nano letters12(2), pp.732-742.
  • Wu, B., Zhang, J., Minton, T.K., McKendrick, K.G., Slattery, J.M., Yockel, S. and Schatz, G.C., 2010. Scattering dynamics of hyperthermal oxygen atoms on ionic liquid surfaces:[emim][NTf2] and [C12mim][NTf2]. The Journal of Physical Chemistry C114(9), pp.4015-4027.
  • DeYonker, N.J., Grimes, T., Yockel, S., Dinescu, A., Mintz, B., Cundari, T.R. and Wilson, A.K., 2006. The correlation-consistent composite approach: Application to the G3/99 test set. The Journal of chemical physics125(10), p.104111.