Recent developments in the chemistry of the transuranic elements are surveyed, with
particular emphasis on computational contributions. Examples are drawn from molecular …

Due to the increased attention given to actinide nanomaterials, the question of their structure–
property relationship is on the spotlight of recent publications. Plutonium oxide (PuO2) …

Abstract Within DFT+U-D3 scheme, we systematically investigate the reaction of H 2 O on
Pu-oxide surfaces to reveal the effects of* H/* OH produced by water splitting on subsequent …

The substoichiometric {111},{110}, and {100} surfaces of UO2 and PuO2 are studied
computationally using two distinct yet related approaches based on density functional theory …

Photocatalytic reduction of U (VI) to U (IV) by TiO 2 offers a promising avenue to meet the
requirements of nuclear fuels and environmental control. In this study, DFT-D3 calculations …

The surface structure and composition of functional materials are well-known to be critically
important factors controlling the surface reactivity. However, when doped the surface …

Among the most pressing challenges faced by the UK nuclear industry is how to safely
handle its large stockpile of plutonium dioxide. In particular, understanding how the exposed …

The interaction of water with the surfaces of metal oxides is important to many fields of
research, extending from nuclear science to catalysis to energy and biomedical materials …

In order to model correctly the corrosion of spent nuclear fuel under disposal conditions, it is
important to understand its behavior in the presence of oxidants. To advance in this …

The adsorption thermodynamics of active molecules on PuO 2 surface are very important for
the long-term storage and surface corrosion of Pu. Here, a comparative study is performed …