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 …

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 …

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

The nature of the chemical bonding in seven low-lying isomers of SiC4H2 is analyzed
through quantum chemical concepts. Out of the seven, four isomers, 1-ethynyl-3 …

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 …

Though search algorithms are appropriate tools for identifying low-energy isomers, fixing
several constraints seems to be a fundamental prerequisite to successfully running any …

Novel flat crown ether molecules have been characterized in silico using density functional
theory. Monomer units of Si 2 C 3 with a planar tetracoordinate carbon (ptC) atom have been …

Dissociation pathways of the global minimum geometry of Si 2 C 5 H 2 with a planar
tetracoordinate carbon (ptC) atom, 2, 7-disilatricyclo [4.1. 0.0 1, 3] hept-2, 4, 6-trien-2, 7-diyl …

Isomers of C11H8 have been theoretically examined using density functional theory and
coupled-cluster methods. The current investigation reveals that 2 a H-cyclopenta [cd] indene …