The chemistry of actinide molecules and materials has shown remarkable conceptual
advancements in the past decade illustrating their unique reactivity profiles, when compared …

A combination of high-level ab initio calculations and anion photoelectron detachment (PD)
measurements is reported for the UC, UC–, and UC+ molecules. To better compare the …

Density functional theory calculations (DFT) were performed to study reactions on the
uranium monocarbide (UC) surface when it is in contact with O atoms and O 2 molecules. By …

Uranium mononitride is studied in the DFT+ U framework. Its ground state is investigated
and a study of the incorporation of diverse fission products in the crystal is conducted. The U …

Ab initio molecular dynamics simulations have been carried out to determine both threshold
displacement energies, E d, and corresponding defect configurations, and ab initio methods …

We review the state of first-principles density functional theory (DFT) modeling of nuclear
fuel materials. DFT-based first-principles modeling has emerged as a quantitatively rigorous …

Ab initio electron theory based on the projector-augmented-wave method in the generalized
gradient approximation of the density functional theory is used for calculating formation and …

This article presents a synthesis of the investigations at the atomic scale of the transport
properties of defects and fission gases in uranium dioxide, as well as of the transfer of …

Uranium monocarbide, a potential fuel material for the generation IV reactors, is investigated
within density functional theory. Its electronic, magnetic, elastic, and phonon properties are …

Computational simulation is an important technical means in research of nuclear fuel
materials. Since nuclear fuel issues are inherently multi-scopic, it is imperative to study them …