Lanthanide/actinide separation is a worldwide challenge for atomic energy and nuclear
waste treatment. Separation of americium (Am), a critical actinide element in the nuclear fuel …

Photoanodes used in a water-splitting photoelectrochemical cell are almost always paired
with an oxygen evolution catalyst (OEC) to efficiently utilize photon-generated holes for …

The presence of microplastics (MPs) in large quantities in the aqueous environment
significantly affects the degradation process of water pollution. Still, the interaction between …

To resolve the fleeting structures of lanthanide Ln3+ aqua ions in solution, we (i) performed
the first ab initio molecular dynamics (AIMD) simulations of the entire series of Ln3+ aqua …

Dilanthanide complexes with one-electron delocalization are important targets for
understanding the specific 4f/5d-bonding feature in lanthanide chemistry. Here, we report an …

Requiring catalysts to be both active yet stable over long periods of time under variable
reaction conditions including high and low temperatures is a daunting challenge due to the …

The pseudopotential (PP) approximation is one of the most common techniques in
computational chemistry. Despite its long history, the development of custom PPs has not …

We have developed a new set of norm-conserving pseudopotentials and companion
Gaussian basis sets for the actinide (An) series (Ac–Lr) using the Goedecker, Teter, and …

Rare earth metals (REM) occupy a special and important place in our lives. This became
especially noticeable during the rapid development of industry in the industrial era of the …

Actinide molten salts represent a class of important materials in nuclear energy.
Understanding them at a molecular level is critical for the proper and optimal design of …