Today, the most common methods used for medical device sterilisation are by gaseous ethylene oxide and by electron beam or gamma irradiation. With X-ray sterilisation about to enter the market, its material compatibility needs to be assessed at doses typically encountered during a sterilisation...

The literature on the effects of radiation on the properties of various polymers and composites has been briefly reviewed for the purpose of identifying polymeric materials that could be irradiated to improve their performance. Radiation treatment of polymers may lead to cross-linking or chain...

Aluminate salts precipitated from caustic alkaline solutions exhibit a correlation between the anionic speciation and the identity of the alkali cation in the precipitate, with the aluminate ions occurring either in monomeric (Al(OH)4–) or dimeric (Al2O(OH)62–) forms. The origin of this correlation...

The theoretical prediction of x-ray absorption spectra (XAS) has become commonplace in electronic structure theory. The ability to better model and understand L-edge spectra is of great interest in the study of transition metal complexes and a wide variety of solid state materials. However, until...

Real-time electronic structure methods provide an unprecedented view of electron dynamics and ultrafast spectroscopy on the atto- and femtosecond time scale with vast potential to yield new insights into the electronic behavior of molecules and materials. In this Review, we discuss the fundamental...

The radiolysis of liquid water and the radiation-matter interactions that happen in aqueous environments are important to the elds of chemistry, materials, and environmental sciences, as well as biological and physiological response to extreme conditions and medical treatments. The initial stage of...

Predicting accurate nuclear magnetic resonance chemical shieldings relies upon cancellation of different types of errors between the theoretically calculated shielding constant of the analyte of interest and the reference. Often, the intrinsic error in computed shieldings due to basis sets...

In highly alkaline “water-in-salt” Na2O/Al2O3/H2O solutions where the monomeric Al(OH)4– anion dominates, isolation of transitional species that seed crystallization of sodium aluminate salt hydrates has been challenging. For example, discrimination of dimeric [for example, Al2O(OH)62–] species via...

Crystallization of Al3+-bearing solid phases from highly alkaline Na2O:Al2O3:H2O solutions commonly necessitates an Al3+ coordination change from tetrahedral to octahedral, but intermediate coordination states are often difficult to isolate. Here, a similar Al3+ coordination change process is...

The quantum mechanical treatment of both electrons and nuclei is crucial in nonadiabatic dynamical processes such as proton-coupled electron transfer. The nuclear−electronic orbital (NEO) method provides an elegant framework for including nuclear quantum effects beyond the Born–Oppenheimer...