Numbering is chronological. Each number links to an abstract of the publication.

(P)reprints of most of the below articles are available from the Minnesota Supercomputer Institute. For instructions, see the corresponding abstract page.

217. Kormos, B. L.; Cramer, C. J.; Gladfelter, W. L. "Pseudo-two-dimensional Structures (HXYH)_3n2H_6n (XY = GaN, SiC, GeC, SiSi, GeGe; n = 1-3): Density Functional Characterization of Structures and Energetics" J. Phys. Chem. A 2006, 110, 494. (abstract)

218. Woodrum, N. L.; Cramer, C. J. "Density Functional Characterization of Methane Metathesis with Cp*₂MR (M = Sc, Y, Lu; R = Me, tBuCH₂). Structural and Kinetic Consequences of Alkyl Steric Bulk" Organometallics 2006, 25, 68. (abstract)

219. Mehn, M. P.; Brown, S. D.; Paine, T. K.; Brennessel, W. W.; Cramer, C. J.; Peters, J. C.; Que, L., Jr. "High-spin and Low-spin Iron(II) Complexes with Facially Coordinated Borohydride Ligands" Dalton Trans. 2006, 1347. (abstract)

220. Phillips, J. A.; Halfen, J. A.; Wrass, J. P.; Knutson, C. C.; Cramer, C. J. "Large Gas-Solid Structural Differences in Complexes of Haloacetonitriles with Boron Trifluoride" Inorg. Chem. 2006, 45, 722. (abstract)

221. Gherman, B. F.; Heppner, D. E.; Tolman, W. B.; Cramer, C. J. "Models for Dioxygen Activation by the Cu_B Site of Dopamine β-monooygenase and Peptidylglycine α-hydroxylating Monooxygenase" J. Biol. Inorg. Chem. 2006, 11, 197. (abstract)

222. Cramer, C. J.; Wloch, M.; Piecuch, P.; Puzzarini, C.; Gagliardi, L. "Theoretical Models on the Cu₂O₂ Torture Track. Mechanistic Implications for Oxytyrosinase and Small-molecule Analogs" J. Phys. Chem. A 2006, 110, 1991. (abstract)

223. Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. "Adding Explicit Solvent Molecules to Continuum Solvent Calculations for the Calculation of Aqueous Acid Dissociation Constants" J. Phys. Chem. A 2006, 110, 2493. (abstract)

224. Aboelella, N. W.; Gherman, B. F.; Hill, L. M.; York, J. T.; Holm, N.; Young, V. G., Jr.; Cramer, C. J.; Tolman, W. B. "Effects of Thioether Substituents on the O₂ Reactivity of β-Diketiminate-Cu(I) Complexes: Probing the Role of the Methionine Ligand in Copper Monooxygenases" J. Am. Chem. Soc. 2006, 128, 3445. (abstract)

225. Buck-Koehntop, B. A.; Porcelli, F.; Lewin, J. L.; Cramer, C. J.; Veglia, G. "Biological Chemistry of Organotin Compounds: Interactions and Dealkylation by Dithiols" J. Organomet. Chem. 2006, 691, 1748. (abstract)

226. Chamberlin, A. C.; Cramer, C. J.; Truhlar, D. G. "Predicting Free Energies of Solvation as Functions of Temperature" J. Phys. Chem. B 2006, 110, 5665. (abstract)

227. Lewin, J. L.; Woodrum, N. L.; Cramer, C. J. "Density Functional Characterization of Methane Metathesis in ansa-[bis(η⁵-2-indenyl)methane]ML Complexes [M = Sc, Y, Lu; L = CH₃, CH₂C(CH₃)₃]" Organometallics 2006, 25, 5906. (abstract)

228. Cee, V. J.; Cramer, C. J.; Evans, D. A. "Theoretical Investigation of Enolborane Addition to α-Heteroatom-Substituted Aldehydes. Relevance of the Cornforth and Polar Felkin-Anh Models for Asymmetric Induction" J. Am. Chem. Soc. 2006, 128, 2920. (abstract)

229. Colvin, M. E.; Cramer, C. J.; Dykstra, C. E.; Jensen, J. H.; Krimm, S.; Rivail, J.-L.; Thakkar, A. J.; Yáñez, M. "Molecular Quantum Mechanics to Biodynamics; Essential Connections" J. Mol. Struct. (Theochem) 2006, 764, 1. (abstract)

230. Britton, D.; Cramer, C. J. "2-Cyanobenzaldehyde" Acta Cryst. 2006, C62, o307. (abstract)

231. Gherman, B. F.; Tolman, W. B.; Cramer, C. J. "Characterization of the Structure and Reactivity of Monocopper-Oxygen Complexes Supported by β-Diketiminate and Anilido-Imine Ligands" J. Comput. Chem. 2006, 27, 1950. (abstract)

232. Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. "Aqueous Solvation Free Energies of Ions and Ion-Water Clusters Based on An Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton" J. Phys. Chem. B 2006, 110, 16066. (abstract)

233. Wiitala, K. W.; Hoye, T. R.; Cramer, C. J. "Hybrid Density Functional Methods Empirically Optimized for the Computation of ¹³C and ¹H Chemical Shifts in Chloroform Solution" J. Chem. Theory Comput. 2006, 2, 1085. (abstract)

234. Cramer, C. J.; Truhlar, D. G. "SMx Continuum Models for Condensed Phases" in Trends and Perspectives in Modern Computational Science, Lecture Series on Computer and Computational Sciences, Vol. 6, Maroulis, G.; Simos, T. E., Eds., Brill Academic: Amsterdam, 2006; p. 112. (abstract)

235. Nash, J. J.; Kenttämaa, H. I.; Cramer C. J. "Quantum Chemical Characterization of the Vertical Electron Affinities of Didehydroquinolinium and Didehydroisoquinolinium Ions" J. Phys. Chem. A 2006, 110, 10309. (abstract)

236. Pigliucci, A.; Nikolov, P.; Rehaman, A.; Gagliardi, L.; Cramer, C. J.; Vauthey, E. "Early Excited State Dynamics of 6-Styryl-Substituted Pyrylium Salts Exhibiting Dual Fluorescence" J. Phys. Chem. B 2006, 110, 9988. (abstract)

237. Cramer, C. J.; Kinal, A.; Wloch, M.; Piecuch, P.; Gagliardi, L. "Theoretical Characterization of End-on and Side-on Peroxide Coordination in Ligated Cu₂O₂ Models" J. Phys. Chem. A 2006, 110, 11557. (abstract)

238. Hill, L. M. R.; Gherman, B. F.; Aboelella, N. W.; Cramer, C. J.; Tolman, W. B. "Electronic Tuning of β-Diketiminate Ligands with Fluorinated Substituents: Effects on the O₂-Reactivity of Mononuclear Cu(I) Complexes" Dalton Trans. 2006, 4944. (abstract)

239. Heppner, D. E.; Gherman, B. F.; Tolman, W. B.; Cramer, C. J. "Can an Ancillary Ligand Lead to a Thermodynamically Stable End-on 1:1 Cu-O₂ Adduct Supported by a β-Diketiminate Ligand?" Dalton Trans. 2006, 4773. (abstract)

240. Schultz, N. E.; Gherman, B. F.; Cramer, C. J.; Truhlar, D. G. "Pd_nCO (n = 1,2): Accurate ab Initio Bond Energies, Geometries, and Dipole Moments and the Applicability of Density Functional Theory for Fuel Cell Modeling" J. Phys. Chem. B 2006, 110, 24030. (abstract)

241. Gagliardi, L.; Cramer, C. J. "Quantum Chemical Characterization of the Bonding of N-Heterocyclic Carbenes to Cp₂MI Compounds [M = Ce(III), U(III)]" Inorg. Chem. 2006, 45, 9442. (abstract)