Fullerene chemistry has come a long way since 1990, when the first bulk production of C60
was reported. In the past decade, progress in supramolecular chemistry has opened some …

Iron (II) spin crossover (SCO) materials have been widely studied as molecular switches with
a wide variety of potential applications, including as displays, sensors, actuators or memory …

An extended semiempirical tight-binding model is presented, which is primarily designed for
the fast calculation of structures and noncovalent interaction energies for molecular systems …

The semiempirical tight-binding based quantum chemistry method GFN2-xTB is used in the
framework of meta-dynamics (MTD) to globally explore chemical compound, conformer, and …

Anthracene crude oil is a common source of phenanthrene for its industrial use. The
isolation of phenanthrene from this source is a challenging task due to very similar physical …

Fullerenes and their derivatives are of tremendous technological relevance. Synthetic
access and application are still hampered by tedious purification protocols, peculiar …

Due to the existing challenges in the synthesis of covalently linked large organic cages, the
potential benefits of such gigantic structures have been less explored, comparatively. Here …

The coordination-driven self-assembly provides a favourable methodology for constructing
metal–organic architectures with diverse structures and functions. As a classical five …

Large-sized coordination clusters have emerged as a new class of molecular materials in
which many metal atoms and organic ligands are integrated to synergize their properties. As …

We propose a semiempirical quantum chemical method, designed for the fast calculation of
molecular Geometries, vibrational Frequencies and Non-covalent interaction energies …