The actinide oxides play a vital role in the nuclear fuel cycle. For systems where current
experimental measurements are difficult, computational techniques provide a means of …

DFT+ U with occupation matrix control (OMC) is applied to study computationally bulk UO2
and PuO2, the latter for the first time. Using the PBESol functional in conjunction with OMC …

The reaction of 1 equiv of 1-azidoadamantane with [UIII (NR2) 3](R= SiMe3) in Et2O results
in the formation of [UV (NR2) 3 (NAd)](1, Ad= 1-adamantyl) in good yields. The electronic …

An actinide N4, 5 branching ratio analysis of PuO2 and UO2 has been performed, including
measurements with a scanning transmission electron microscope at the Advanced Light …

Ligand field density functional theory calculations of the dioxides of thorium, uranium, and
plutonium have been combined with high-energy-resolution fluorescence detection …

A thorough understanding of the chemistry of PuO2 is critical to the design of next-
generation nuclear fuels and the long-term storage of nuclear materials. Despite over 75 …

The magnetic structure of the actinide dioxides (AnO2) remains a field of intense research. A
low-temperature experimental investigation of the magnetic ground-state is complicated by …

We have used DFT+ U with spin–orbit coupling to understand the effect of pressure on the
mechanical and optical properties of ThO2 and PuO2. Both the compounds are …

The local-density approximation combined with the dynamical mean-field theory (LDA+
DMFT) is applied to the paramagnetic phase of light actinide dioxides: UO 2, NpO 2, and …

An increased knowledge of the chemistry of PuO2 is imperative for the design of procedures
to store, dispose, or make use of PuO2. In this work, point defect concentrations in PuO2 are …