Lanthanide-based single-molecule magnets (SMMs) are promising building blocks for
quantum memory and spintronic devices. Designing lanthanide-based SMMs with long spin …

We have implemented noniterative triples corrections to the energy from coupled-cluster
with single and double excitations (CCSD) within the 1-electron exact two-component …

The complex nature of the f-orbital electronic structures and their interaction with the
chemical environment pose significant computational challenges. Advanced computational …

Despite the significant impact of radiation-induced redox reactions on the accessibility and
lifetimes of actinide oxidation states, fundamental knowledge of aqueous actinide metal ion …

In order to design effective extractants for uranium extraction from seawater, it is imperative
to acquire a more comprehensive understanding of the bonding properties between the …

Relativistic effects are usually taken into account in heavy-element-containing species,
bringing to the scientific community stimulating cases of study. Scalar and spin–orbit effects …

Spin projected ΔUHF and ΔUMP n (n= 2, 2.5, 3) methods are used to calculate vertical core
excitation energies. These methods are applied to a set of symmetrical molecules with …

X-ray spectroscopy provides a great deal of information for analyzing reactivity and
characteristic properties of matter by probing the interactions of molecules with their local …