Actinide research at the nanoscale is gaining fundamental interest due to environmental and
industrial issues. The knowledge of the local structure and speciation of actinide …

Amidate-based ligands (N-(tert-butyl) isobutyramide, ITA) bind κ2 to form homoleptic, 8-
coordinate complexes with tetravalent 237Np (Np (ITA) 4, 1-Np) and 242Pu (Pu (ITA) 4, 1 …

The oxide layer structure over Pu is the central issue of Pu corrosion science; however, the
widely discussed sandwich-like structure (Pu//Pu 2 O 3//PuO 2) might be just a …

Based on density functional theory, a first-principles study of the adsorption behavior of
hydrogen atoms on the PuO2 (111) surface is carried out in this work. Models for three …

First-principles DFT+ U methods are performed to calculate the formation energy and to
determine the relative stability of hydrogen at the different sites of UO2 and PuO2. Twenty …

Reactions between water and plutonium oxide play a key role in determining the oxidation
and corrosion rates of plutonium materials. We perform consecutive ab initio molecular …

As impurities are virtually impossible to exclude from Pu oxides in realistic environments,
understanding the roles of impurities is crucial for the applications and designs of Pu oxides …

First-principles density functional theory–generalized gradient approximation methods are
used to calculate the energetics of Ga in Ga-stabilized δ phase Pu, Pu 2 O 3 and PuO 2, in …

Oxidation state is a key chemical quantity that allows the understanding and prediction of the
majority of chemical reactions; however, the main deficiency using the formal oxidation state …

The nature and extent of the highest oxidation state (HOS) in solid-state actinide compounds
are still unexplored compared with those of small molecules, and there is burgeoning …