Density functional theory (DFT) based calculations have been carried out to explore the
potential energy surface (PES) of CSinGe4− n2+/+/0 (n= 1–3) systems. The global minimum …

Thermodynamic, kinetic, and chemical bonding analysis at the coupled cluster level has
been carried out for a series of hypercoordinated carbon compounds with formula CH4Ng2+ …

Ethynylcyclopropenylidene (2), an isomer of C5H2, is a known molecule in the laboratory
and has recently been identified in Taurus Molecular Cloud-1 (TMC-1). Using high-level …

Density functional theory (DFT) is used to explore the structure, stability, and bonding in
CSiGaAl2−/0 and CGeGaAl2−/0 systems having planar tetracoordinate carbon (ptC). The …

A systematic exploration of the potential energy surface reveals two global minima with three
planar tetra coordinate carbons (ptCs) and two global minima with three quasi-ptCs for …

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 …

Density functional theory (DFT) was used to study the structure, stability, and bonding in
some selected neutral pentaatomic systems, viz., CGa2Ge2, CAlGaGe2, and CSiGa2Ge …

Recently, we reported a series of global minima whose structures consist of carbon rings
decorated with heavier group 14 elements. Interestingly, these structures feature planar …

Isomers of CAl4Mg and CAl4Mg− have been theoretically characterized for the first time. The
most stable isomer for both the neutral and anion contain a planar tetracoordinate carbon …

Through delicate tuning of the electronic structure, we report herein a rational design of
seventeen new putative global minimum energy structures containing a planar tetra‐or …