Presentation for the 2010 University Scholars Day at the University of North Texas discussing quantum mechanical prediction of the existence of rare gas-bound species.

This article discusses a periodic and molecular modeling study. Supramolecular stacked materials (dbbpy)Pt(tdt)•TENF and [Pt(dbbpy)(tdt)]₂•TENF are built from (dbbpy)Pt(tdt) donors (D) with TENF acceptors (A) (TENF = 2,4,5,7-tetranitro-9-fluorenone; dbbpy = 4,4'-di-tert-butyl-2,2'-bipyridine; tdt = 3,4-toluenedithiolate).

The multi-reference correlation consistent composite approach (MR-ccCA) was designed to reproduce the accuracy of more computationally intensive ab initio quantum mechanical methods like MR-ACPF-DK/aug-cc-pCV?Z-DK, albeit at a significantly reduced cost. In this dissertation, the development and applications of the MR-ccCA method and a variant of its single reference equivalent (the relativistic pseudopotential ccCA method) are reported. MR-ccCA is shown to predict the energetic properties of reactive intermediates, excited states species and transition states to within chemical accuracy (i.e. ±1.0 kcal mol 1) of reliable experimental values. The accuracy and versatility of MR-ccCA are also demonstrated in the prediction of the thermochemical and spectroscopic properties (such as atomization energies, enthalpies of formation and adiabatic transition energies of spin-forbidden excited states) of a series of silicon-containing compounds. The thermodynamic and kinetic feasibilities of the oxidative addition of an archetypal arylglycerol ?-aryl ether (?-O-4 linkage) substructure of lignin to Ni, Cu, Pd and Pt transition metal atoms using the efficient relativistic pseudopotential correlation consistent composite approach within an ONIOM framework (rp-ccCA-ONIOM), a multi-level multi-layer QM/QM method formulated to enhance the quantitative predictions of the chemical properties of heavy element-containing systems larger than hitherto attainable, are also reported.

This article discusses a computational study of polarizabilities and second hyperpolarizabilities of inorganic transition metal thiometalates and metalates in solution.

Article discussing research on CO₂ reduction on transition metal (Fe, Co, Ni, and Cu) surfaces and a comparison with homogeneous catalysis.

This article discusses group-transfer reactions of nickel-carbene and -nitrene complexes with organoazides and nitrous oxide that form new C=N, C=O, and N=N bonds.

This article discusses inter- and intramolecular experimental and calculated equilibrium isotope effects.

This article discusses electronically unsaturated three-coordinate chloride and methyl complexes of iron, cobalt, and nickel.

This article reports calculations that probe the role of R (hydrocarbon) and R' (ligand substituent) effects on the reaction coordinate for C-H activation.

This article discusses research that has demonstrated the utility of a rigorously calibrated, molecular mechanics/semiempirical quantum mechanical protocol for developing stereoelectronic (Tolman) maps for phosphine ligands.

This article discusses stepwise reduction of dinitrogen bond order by a low-coordinate iron complex.

Article discussing deoxygenations of (silox)3 WNO and R3PO by (silox)3M (M = V, Ta) and (silox)3NbL (silox = tBu3SiO) and consequences of electronic effects.

This article reviews the book "Chemistry of Advanced Materials: An Overview," edited by Leonard V. Interrante and Mark J. Hampden-Smith.

This article discusses a mechanistic study of hydrogen atom transfer by an isolable iron (III) imido complex, LᴹᵉFeNAd (Lᴹᵉ = bulky β-diketiminate ligand, 2,4-bis(2,6-diisopropylphenylimido)pentyl; Ad = 1-adamantyl).

This article discusses C-H functionalization reactivity of a Nickel-Imide.

Article discussing a computational study on the impact of metal identity and carbon-oxygen bond formation via organometallic Baeyer-Villiger transformations.

This article discusses reductive elimination of alkylamines from low-valent, alkylpalladium(II) amido complexes.

Article discussing flavin-catalyzed insertion of oxygen into rhenium-methyl bonds.

Article discussing principal resonance contributors to high-valent, transition-metal alkylidene complexes.

Article discussing an ab initio study of methane activation by group IVB imido complexes.

This article discusses mechanistic studies of ethylene hydrophenylation catalyzed by bipyridyl Pt(II) complexes.

Article discussing research on cobalt-dinitrogen complexes with weakened N-N bonds.

This article discusses a masked two-coordinate cobalt(I) complex that activates C-F bonds.

This article discusses a two-coordinate nickel imido complex that effects C-H amination.