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

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

This article discusses the correlation of solute partitioning into isooctane from water and from the gas phase based on updated Abraham equations.

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 electron transport properties of bilayer graphene.

This article uses the recently developed correlation consistent Composite Approach for transition metals to compute the thermochemical properties for a collection of 225 inorganic molecules containing first row (3d) transition metals.

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

Article on Abraham model correlations for the transfer of neutral molecules and ions to sulfolane.

Article on the transfer of neutral molecules, ions and ionic species from water to benzonitrile and a comparison with nitrobenzene.

Article on an experimental and computational study of the reaction of ground-state sulfur atoms with carbon disulfide.

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

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.

Article on the inhibition of hydrogen oxidation by HBr and Br2.

Article on Abraham model correlations for solute partitioning into o-xylene, m-xylene and p-xylene from both water and the gas phase.

Article on predicted thermochemistry and unimolecular kinetics of nitrous sulfide.

This document includes supporting information and figures for an article on the Abraham model correlations for solute partitioning into o-xylene, m-xylene and p-xylene from both water and the gas phase.

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

This article discusses the prediction of partition coefficients of organic compounds in ionic liquids.

This article discusses the enthalpy of solvation correlations for organic solutes and gases dissolved in 2-propanol, 2-butanol, 2-methyl-1-propanol and ethanol.

This article discusses partition coefficients of organic compounds in four new tetraalkylammonium bis(trifluoromethylsulfonyl)imide ionic liquids using inverse gas chromatography.

Article discussing ASPARTATE 458 of human glutathione synthetase.

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

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