Following the history of organic chemistry, studies on relations between chemical (and later
physicochemical) properties and the structure of chemical species in question are the heart …

The elucidation of geometries is the fundamental to further investigate and develop fullerene
chemistry, an epoch-making discipline since 1985. Although the geometries of fullerenes …

In general, aromaticity can be clarified as π‐and σ‐aromaticity according to the type of
electrons with major contributions. The traditional π‐aromaticity generally describes the π …

The encapsulation of metal clusters in endohedral metallofullerenes (EMFs) takes place in
cages that in most cases are far from being the most stable isomer in the corresponding …

Fullerenes are carbon cages assembled from fused hexagons andpentagons that have
closed networks and conjugated π systems. The curve of the fullerene structure requires that …

Two of the most popular rules to characterize the aromaticity of molecules are those due to
Hückel and Baird, which govern the aromaticity of singlet and triplet states. In this work, we …

A new, more flexible definition of fuzzy Voronoi cells is proposed as a computationally
efficient alternative to Bader's Quantum Theory of Atoms in Molecules (QTAIM) partitioning of …

Here we present a short overview of the contribution of our research group to the discovery,
functionalization and characterization of unprecedented endohedral fullerenes. We also …

Magnetic properties are commonly used to identify new aromatic molecules because it is
generally believed that magnetization and energetic stability are correlated. To verify the …

Fullerene anions and cations have unique structural, electronic, magnetic and chemical
properties that make them substantially different from neutral fullerenes. Although much …