The geometry at an element centre can generally be predicted based on the number of
electron pairs around it using valence shell electron pair repulsion (VSEPR) theory …

Aromaticity is indispensable for explaining a variety of chemical behaviors, including
reactivity, structural features, relative energetic stabilities, and spectroscopic properties …

The usefulness of aromaticity/antiaromaticity concepts to foresee structural stability patterns
and salient features of the electronic structure of small inorganic and all-metal rings has …

The periodic systems containing planar tetracoordinate silicon (ptSi), SiC2 silagraphene,
nanotubes, and nanoribbons, were predicted by means of density functional theory (DFT) …

Chemical clusters are relevant to many applications in catalysis, separations, materials, and
energy sciences. Experimentally, the structure of clusters is difficult to determine, but it is …

A novel program for the search of global minimum structures of atomic clusters and
molecules in the gas phase, AUTOMATON, is introduced in this work. This program involves …

The tetrahedron is the primary structural motif among the p-block elements and determines
the architecture of our bio-and geosphere. However, a broad understanding of the …

Prompted by the stability of some lithium decorated star-like clusters and super-alkali
systems, their hydrogen trapping potential is assessed at the M06/6-311+ G (d, p) and the …

In this work, we used the induced magnetic field (B ind) to study the degree of aromaticity of
the planar (HF) 3 ring. The induced magnetic field analysis shows that the degree of electron …

Herein the performance of a modification within the hybrid algorithm implemented in the
AUTOMATON program is introduced and evaluated. For the creation of the initial population …