The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …

We briefly review advances in computational actinoid (An) chemistry during the past ten
years in regard to two issues: the geometrical and electronic structures, and reactions. The …

Atomic charge is one of the simplest and the most intuitive description of charge distribution
in chemical systems. It has great significance in theory and in practical applications. In this …

The electronic structure of f-element compounds is complex due to a combination of
relativistic effects, strong electron correlation and weak crystal field environments. However …

In this paper the behavior of three well-known electron-sharing indexes, namely, the AIM
delocalization index and the Mayer and fuzzy atom bond orders are studied at the Hartree …

The title compounds are studied with scalar relativistic, gradient-corrected (PBE) and hybrid
(PBE0) density functional theory. The metal–Cp centroid distances shorten from ThCp3 to …

The geometric and electronic structures of the title compounds are calculated with scalar
relativistic, gradient-corrected density functional theory. The most stable geometry of ThCp4 …

To assess the nature of chemical bonds in uranyl (VI) complexes with Lewis base ligands,
such as F–, Cl–, OH–, CO32–, and O22–, we have used quantum chemical observables …

Reaction of (CpSiMe3) 3U or (CpSiMe3) 3Nd with (Cp* Al) 4 or Cp* Ga (Cp*= C5Me5)
afforded the isostructural complexes (CpSiMe3) 3M− ECp*(M= U, E= Al (1); M= U, E= Ga (2); …

The CASSCF methodology is used to calculate the ground state electron densities of a
series of seven actinocenes, AnCOT2 (An= Th–Cm, COT= η8-C8H8). The …