Dr. Scott Yockel

Publications

S. Yockel and A. K. Wilson, “Erratum to ‘SO3 revisited: Impact of tight d augmented correlation consistent basis sets on atomization energy and structure’ [R. D. Bell and A. K. Wilson, Chem. Phys. Lett. 394 (2004) 105109]” Chem. Phys. Lett. 394, 105 (2006).

 

N. J. DeYonker, T. Grimes, S. Yockel, A. A. Dinescu, B. Mintz, A. K. Wilson, and T. R. Cundari, “Modifications to the Correlation Consistent Composite Approach (ccCA) and Benchmarking with the G3/99 Test Set.” J. Chem. Phys. 125, 104111 (2006).

 

S. Yockel, A. Garg, and A. K. Wilson, "The Existence of FKrCF3, FKrSiF3, and FKrGeF3: A Theoretical Study." Chem. Phys. Lett., 411, 91 (2005).


S. Yockel and A. K. Wilson, "Relativistic Effect Using Douglas-Kroll Contracted Basis Sets and Correlation Consistent Basis Sets with Small-Core Relativistic Pseudopotentials." J. Chem. Phys., 122, 174310 (2005).


S. Yockel, B. J. Mintz, and A. K. Wilson, "Accurate Energetics of Small Molecules Containing Third Row Atoms Ga-Kr: A Comparison of Advanced Ab Initio Methods and Density Functional Theory." J. Chem. Phys., 121, 60 (2004).


S. Yockel, J. J. Seals III, and A. K. Wilson, "An Ab Initio Study of the Noble Gas Compound HKrCl." Chem. Phys. Lett., 393, 448 (2004).

 

The following submitted manuscripts are in draft form, and are available upon request:

 

A. Lewera, W. P. Zhou, R. Hunger, W. Jaegermann, A. Wieckowski, S. Yockel and Paul S. Bagus. "The Paradox of Core-level Binding Energy Shifts in Pt-Ru Nanoparticles." Submitted to Chemical Physics Letters.

 

S. Yockel, A. K. Wilson, “Core-valence Correlation Consistent Basis Sets for Second-row Atoms (Al-Ar) Revisited” Theoretical Chemistry Accounts - accepted.

 

O. El-bjeirami, S. Yockel, C. F. Campana, A. K. Wilson, M. A. Omary “Photophysics and Bonding in Neutral Gold(I) Organometallic Complexes with an Extended-Chain Supramolecular Structure” Organometallics - accepted.

                                                                                                                           

E. Gawlik, S. Yockel, A. K. Wilson, “Insertion of Krypton into Halogenated Acetylene: A Theoretical Study.” Submitted to the Journal of Physical Chemistry A.