127. The Application of Modern Computational Chemistry Methods to Organometallic Systems, T. R. Cundari, Comprehensive Organometallic Chemistry III, Volume 1 (Fundamentals), 2006, 1.23, 639-670.
128. Calculation of Gas-Phase Enthalpies of Formation with Chemical Accuracy. The Curious Case of 3-Nitroaniline, N. J. DeYonker, T. R. Cundari, A. K. Wilson, C. Sood, D. H. Magers, J. Mol. Struct. THEOCHEM, 2006, 775, 77-80. DOI: 10.1016/j.theochem.2006.08.018
129. Octahedral [TpRu(PMe3)2OR]n+ Complexes (Tp = hydridotris(pyrazolyl)borate; R = H or Ph; n = 0 or 1): Reactions at Ru(II) and Ru(III) Oxidation States with Substrates that Possess Carbon-Hydrogen Bonds, Y. Feng, T. B. Gunnoe, T. V. Grimes, T. R. Cundari, Organometallics, 2006, 25, 5456-5465. DOI: 10.1021/om0606385
130. Theoretical Study of Group Transfer from Multiply Bonded Nickel Complexes to Ethylene, T. R. Cundari, S. Vaddadi, J. Mol. Struct. THEOCHEM, 2006, 801, 47-53. DOI: 10.1016/j.theochem.2006.08.054
131. Chemistry Surrounding Monomeric Copper(I) Methyl, Phenyl, Anilido, Ethoxide and Phenoxide Complexes Supported by N-Heterocyclic Carbene Ligands, L. A. Goj, E. D. Blue, S. A. Delp, T. B. Gunnoe, T. R. Cundari, A. W. Pierpont, J. L. Petersen, P. D. Boyle, Inorg. Chem., 2006, 45, 9032-9045. DOI: 10.1021/ic0611995
132. Coordination-Number Dependence of Reactivity in an Imidoiron(III) Complex, N. A. Eckert, S. Vaddadi, S. Stoian, C. J. Flaschenriem, T. R. Cundari, E. Munck, P. L. Holland, Angew. Chem, Int. Ed., 2006, 45, 6868-6871. DOI: 10.1002/anie.200601927
133. The correlation-consistent Composite Approach (ccCA): Application to the G3/99 Test Set, N. J. DeYonker, T. Grimes, S. M. Yockel, A. Dinescu, B. J. Mintz, T. R. Cundari, A. K. Wilson, J. Chem. Phys., 2006, 125, 104111/1-15. DOI: 10.1063/1.2236116
134. Single-Electron Oxidation of Monomeric Copper (I) Alkyl Complexes: Evidence for Reductive Elimination through Bimolecular Formation of Alkanes, L. A. Goj, E. D. Blue, S. A. Delp, T. B. Gunnoe, T. R. Cundari, J. L. Petersen, Organometallics, 2006, 25, 4097-4104. DOI: 10.1021/om060409i
135. Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: An Assessment of the Correlation Consistent Composite Approach (ccCA), D. S. Ho, N. J. DeYonker, A. K. Wilson, T. R. Cundari, J. Phys. Chem A, 2006, 110, 9767-9770. DOI: 10.1021/jp062624i
136. Disproportionation of Gold(II) Complexes. A Density Functional Theory Study, T. R. Cundari, K. A. Barakat, H. Rabaâ, M. A. Omary, J. Phys. Chem. B, 2006, 110, 14645-14651. DOI: 10.1021/jp062501y
137. Hydrogen-Deuterium Exchange between TpRu(PMe3)(L)X (L = PMe3 and X = OH, OPh, Me, Ph, or NHPh; L = NCMe and X = Ph) and Deuterated Arene Solvents: Evidence for Metal-Mediated Processes, Y. Feng, M. Lail, N. A. Foley, T. B. Gunnoe, K. A. Barakat, T. R. Cundari, J. L. Petersen, J. Am. Chem. Soc., 2006, 128, 7982-7994. DOI: 10.1021/ja0615775
138. Intertrimer and Intratrimer Metallophilic and Excimeric Bonding in the Ground and Phosphorescent States of Trinuclear Coinage Metal Pyrazolates: A Computational Study, T. Grimes, M. A. Omary, H. V. Rasika Dias, Thomas R. Cundari, J. Phys. Chem. A, 2006, 110, 5823-5830. DOI: 10.1021/jp0605146
139. The Correlation-Consistent Composite Approach (ccCA): An Alternative to the Gaussian-n Methods, N. J. DeYonker, T. R. Cundari, A. K. Wilson, J. Chem. Phys., 2006, 124, 114104/1-17. DOI: 10.1063/1.2173988
140. Reactions of a Ru(II) Phenyl Complex with Substrates that Possess C-N or C-O Multiple Bonds: C-C Bond Formation, N-H Bond Cleavage and Decarbonylation Reactions, J. P. Lee, K. A. Pittard, N. DeYonker, T. R. Cundari, T. B. Gunnoe, J. L. Petersen, Organometallics, 2006, 25, 1500-1510. DOI: 10.1021/om050967h
141. Carbon-Hydrogen versus Carbon-Heteroatom Activation by a High-Valent Zirconium-Imido Complex, T. R. Cundari, A. W. Pierpont, H. Rabaâ, Intern. J. Quantum Chem., 2006, 106, 1611-1619. DOI: 10.1002/qua.20908
142. Oxygen Atom Transfer Enthalpies. Assessment of the Effect of Method and Solvent, A. Dinescu, R. Combs, C. Whiteley, T. R. Cundari, J. Phys. Chem. A., 2006, 110, 4053-4056. DOI: 10.1021/jp055060b
143. The Butterfly Dimer [(tBu3SiO)Cr]2(μ-OSitBu3)2 and Its Oxidative Cleavage to (tBu3SiO)2Cr(=N-N=CPh2)2 and (tBu3SiO)2Cr=N(2,6-Ph2-C6H3), O. L. Sydora, D. S. Kuiper, P. T. Wolczanski, E. B. Lobkovsky, A. Dinescu, T. R. Cundari, Inorg. Chem., 2006, 45, 2008-2021. DOI: 10.1021/ic051481w
144. Bidentate Coordination of Pyrazolate in Low-Coordinate Iron(II) and Nickel(II) Complexes, J. Vela, S. Vaddadi, S. Kingsley, C. J. Flaschenriem, R. J. Lachicotte, T. R. Cundari, P. L. Holland, Angew. Chem., Int. Ed., 2006, 45, 1607-1611. DOI: 10.1002/anie.200503535
145. Studies of Low-Coordinate Iron Dinitrogen Complexes, J. M. Smith, A. R. Sadique, T. R. Cundari, K. R. Rodgers, G. Lukat-Rodgers, R. J. Lachicotte, C. J. Flaschenreim, J. Vela, P. L. Holland, J. Am. Chem. Soc., 2006, 128, 756-769. DOI: 10.1021/ja052707x