Article discussing molecules, mechanisms, and materials and current applications of computational chemistry in the Journal of the American Chemical Society (JACS).

Article on the effects of geminal methyl groups on the tunnelling rates in the ring opening of cyclopropylcarbinyl radical at cryogenic temperature.

Article on a photoelectron spectroscopic study of the oxyallyl diradical.

Article on cooperative effects in the annelation of benzene by multiple etheno groups.

Article discussing forty years of fruitful chemical collaborations and the author's perspective on collaborative research in eight different areas of organic and theoretical chemistry.

Article on experimental and computational studies of the isomerization reactions of bidentate phosphine ligands in triosmium clusters.

Article discussing the synergy between qualitative theory, quantitative calculations, and direct experiments in understanding, calculating, and measuring the energy differences between the lowest singlet and triplet states of organic diradicals.

Poster for the 2011 University Scholars Day at the University of North Texas discussing a study of the accuracy and precision among XRF, ICP-MS, and PIXE on trace element analyses of small water samples.

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 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).

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

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

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

Article discussing modeling the deposition of metal atoms on a p-Type organometallic conductor and implications for stability and electron transfer.

Article describing Jedrzej Sniadecki's career and his flawed findings regarding vestium. Tourist information is included for areas significant to Sniadecki's life and work.

Article describing the nearly simultaneous discovery of thallium by William Crookes and Claude-August Lamy. Tourist information is included for areas in London, England, and Lille, France, that are significant to the lives of these two men.

Article describing the search for element 72, the scientists involved, and the nationalist politics surrounding the discovery. Tourist information is included for areas significant to the history of hafnium.

Front cover of the spring 2011 issue of the Hexagon, which features a statue James Joule wearing a coat and sitting in a chair. The inside cover includes a table of contents, a list of staff, an editorial, and a description of the cover.

Front cover of the 2011 issue of The Hexagon, featuring St. Anne's church in Vilnius, Lithuania. The Gothic red brick building looms above a street bustling with activity. The inside cover contains a table of contents, staff credits, an editorial, and a description of the front cover.

Article describing an Eta Beta celebration of the completion of James and Virginia Marshall's "Rediscovery of the Elements." Photographs from the event are included. Three separate articles appear on the right side of the page.

Article which satirically claims that several elements on the periodic table were faked.

This article discusses electronic properties of the graphene/6H-SiC(0001̅) interface.

This article discusses electron transport properties of bilayer graphene.

This article discusses the correlation of solute transfer into alkane solvents from water and from the gas phase with updated Abraham model equations.