Wilson Research Group: Members

Postdoctoral Fellow

Ph.D. Chemistry -- University of Georgia, 2005
Dissertation entitled "Transition Metals and Excited States: Challenging Applications of ab initio Chemistry," accepted April 2005. University of Georgia, Athens, GA, under the direction of Prof. Henry F. Schaefer III
B.S. Chemistry -- University of Michigan, Ann Arbor, MI
E-mail: ndeyonk@unt.edu
Office: CHEM 263

Publications		N. J. DeYonker, T. R. Cundari, A. K. Wilson, “A Paradigm Shift in the Determination of Vibrational Scale Factors”, J. Chem. Theory Comput., submitted. T. G. Williams, N. J. DeYonker, A. K. Wilson, “Hartree-Fock Complete Basis Set Limit Extrapolations for Transition Metal Diatomics”, J. Chem. Phys., 128, 044101 (2008). N. J. DeYonker, B. J. Mintz, T. R. Cundari, A. K. Wilson, “Application of the correlation consistent Composite Approach (ccCA) to molecules containing elements Ga – Kr”, J. Chem. Theory Comput., 4, 328 (2008). N. J. DeYonker, N. A. Foley, T. R. Cundari, T. B. Gunnoe, J. L. Petersen, “Combined Experimental and Computational Studies on the Nature of Aromatic C-H Activation by Octahedral Ru(II) Complexes: Evidence for s-Bond Metathesis from Hammett Studies”, Organometallics., 26, 6604 (2007). N. J. DeYonker, A. K. Wilson, K. A. Peterson, “Systematically Convergent Correlation Consistent Basis Sets for Molecular Core-valence Correlation Effects: The third-row atoms Gallium through Krypton”, J. Phys. Chem. A, 111, 11383 (2007). N. J. DeYonker, D. S. Ho, A. K. Wilson, T. R. Cundari, “Computational s-block Thermochemistry with the correlation consistent Composite Approach and G3”, J. Phys. Chem. A, 111, 10776 (2007). T. V. Grimes, A. K. Wilson, N. J. DeYonker, T. R. Cundari, “Performance of the correlation-consistent Composite Approach for kinetics: A comparison to G3B theory”, J. Chem. Phys. 127, 154117 (2007). N. J. DeYonker, K. A. Peterson, G. Steyl, A. K. Wilson, T. R. Cundari, "Quantitative Computational Thermochemistry of Transition Metal Complexes", J. Phys. Chem. A 111, 11269 (2007). A. B. Kazi, T. R. Cundari, E. Baba, N. J. DeYonker, A. Dinescu, A. Kazi, L. Spaine, "Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study", Organometallics, 26, 910 (2007). D. S. Ho, N. J. DeYonker, A. K. Wilson, T. R. Cundari, "Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: An Assessment of the correlation consistent Composite Approach (ccCA)", J. Phys. Chem. A 110, 9767 (2006). N. J. DeYonker, T. Grimes, S. Yockel, A. Dinescu, B. J. Mintz, T. R. Cundari, A. K. Wilson, "The correlation-consistent Composite Approach (ccCA): Application to the G3/99 test set", J. Chem. Phys., 125, 104111 (2006). N. J. DeYonker, T. R. Cundari, A. K. Wilson, "The Correlation-Consistent Composite Approach (ccCA): An Alternative to the Gaussian-n Methods", J. Chem. Phys., 124, 114103 (2006). S. Y. Wang, A. Paul, N. J. DeYonker, Y. Yamaguchi, H. F. Schaefer, "The Ground and Two Lowest-Lying Singlet Excited Electronic States of Copper Hydroxide (CuOH)." J. Chem. Phys. 123, 014313 (2005). N. J. DeYonker, S. Li, Y. Yamaguchi, H. F. Schaefer, T. D. Crawford, R. A. King, K. A. Peterson, "Application of Equation-of-Motion Coupled Cluster Methods to Singlet and Triplet Electronic States of HBO and BOH." J. Chem. Phys 122, 234316 (2005). S. Kim, S. E. Wheeler, N. J. DeYonker, H. F. Schaefer, "Potential Energy Surface of Oxalyl Chloride", J. Chem. Phys 122, 234313 (2005). N. J. DeYonker, Y. Yamaguchi, W. D. Allen, C. Pak, and H. F. Schaefer, "Low-Lying Electronic States of FeCN and FeNC: A Theoretical Journey into Isomerization and Quartet/Sextet Competition." J. Chem. Phys. 120, 4726 (2004). B. N. Papas, S. Y. Wang, N. J. DeYonker, and H. F. Schaefer, "Naphthalenyl, Anthracenyl, Tetracenyl, and Pentacenyl Radicals and their Anions." J. Phys. Chem. A 107, 6311 (2003).

Presentations		"Multireference Configuration Interaction and Equation-of-Motion Coupled Cluster Study of Linear HBO and BOH Singlet Electronic States" Presented at "Molecular Quantum Mechanics, an International Conference in Honour of Professor Nicholas C. Handy", St. John's College, Cambridge University, England. (August 2004) "Potential Energy Curves and Linear Excited States of HBO and BOH" Presented at the 2004 Annual Meeting of the Southeast Theoretical Chemistry Association (SETCA) at the University of Mississippi, University, MS. (May 2004) "Ground and Excited States of FeCN / FeNC: A Theoretical Journey" Presented at the Ohio State University International Symposium on Molecular Spectroscopy at the Ohio State University, Columbus, OH. (July 2003) "Ab Initio Study of Ground and Excited States of FeCN and FeNC" Presented at WATOC-2002 in Lugano, Switzerland. (August 2002)

Synergy		American Chemical Society (2005-Present)

Updated February 2007