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 …

Herein we introduce a strategy employing lithium atoms as a scaffold to stabilize an embryo
for boron tubes. The systematical exploration of the potential energy surface via evolutionary …

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 …

A simple and chemically intuitive approach is used to design ptC-containing E–C clusters
(E= Si–Pb). This approach consists in replacing three or two consecutive protons from an …

The configurations of the (C 6 H 6) 2 Ar (Bz 2 Ar) complex are identified by femtosecond
laser-induced Coulomb explosion, in which the produced three-body coincident ionic …

Metal acetylides (MCCH, M= Cu, Ag, Au) were already experimentally detected in molecular
form. Herein, we investigate the possibility of noble gas (Ng) insertion within the C–H bond …

Extensive explorations of their potential energy surfaces, combined with high‐level quantum
chemical computations, strikingly show that the lowest energy structures of the (Li6Si5) 2–5 …

Abstract When (4n+ 2) π‐electrons are located in single planar ring, it conventionally
qualifies as aromatic. According Hückel's rule, systems possessing ten π‐electrons should …

Abstract In designing three‐dimensional (3‐D) molecular stars, it is very difficult to enhance
the molecular rigidity through forming the covalent bonds between the axial and equatorial …

Potential energy surface screening combined with density functional computations reveal
that the Li32Si18 lowest energy structure consists of Si4 Y-shaped and Si5-pentagonal …