The chemistry of actinides has flourished since the late 2010s with the synthesis of new
actinide complexes and clusters. On the theoretical side, a range of tools is available for the …

The Nucleus Independent Chemical Shift (NICS) method1 was introduced by Paul v. R.
Schleyer in 1996 as a computational tool for the evaluation of aromaticity, exemplified for …

Quantum chemical calculations using density functional theory and correlated ab initio
methods of the 10 π‐electron systems (N6H6) 2+ and C2N4H6 show that the planar forms …

We present new insight into the nature of aromaticity in metal clusters. We give
computational arguments in favor of using the ring-current model over local indices, such as …

Here, we analyze the possibility of predicting local and global current densities in a series of
bicyclic hydrocarbons with 4n and 4n+ 2 π-electrons from the nucleus-independent …

In the present account the nature of aromaticity/antiaromaticity of fourteen metallic
complexes/clusters are reexamined. These species were classified as aromatic by means of …

In this work the relationship between the formal number of π‐electrons, d‐orbital conjugation
topology, π‐electron delocalization and aromaticity in d‐block metallacycles is investigated …

In the present account we investigate a theoretical link between the bond length, electron
sharing, and bond energy within the context of quantum chemical topology theories. The …

Applying fine grids of nucleus independent chemical shift (NICS) probes (BQs) at different
distances from the molecular plane of aromatic and antiaromatic molecules suggests that, at …

Aromatic compounds are characterised by the presence of a ring current when in a magnetic
field. As a consequence, current density maps are used to assess (the degree of) aromaticity …