Acetylene, among the multitude of organic molecules discovered in space, plays a distinct
role in the genesis of organic matter. Characterized by its unique balance of stability and …

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 …

The recent wave of detections of interstellar aromatic molecules has sparked interest in the
chemical behaviour of aromatic molecules under astrophysical conditions. In most cases …

Reaction schema for the formation of the recently detected ethynyl cyclopropenylidene (cC 3
HCCH) molecule are currently lacking in the literature. The present quantum chemical study …

The low-lying isomers of SiC4H2 are investigated to understand the kinetics of isomerization
pathways using density functional theory. In our earlier work, we studied the various …

We report molecules with a planar tetracoordinate carbon (ptC) or silicon (ptSi) atom (s) for
the first time within Si 3 C 2 H 2 elemental composition using density functional theory and …

The pros and cons of using search algorithms alone in identifying new geometries have
been discussed by using the Si2C5H2 elemental composition as an example. Within 30 kcal …

Eleven isomers of SiC4H2 lying within 50 kcal mol–1 have been theoretically investigated
using density functional theory and high-level coupled-cluster methods. Among them, four …

Interstellar silicates play a key role in star formation and in the origin of solar systems, but
their synthetic routes have remained largely elusive so far. Here we demonstrate in a …

The effects of doping bare silicon clusters with carbon on their physical properties are of
fundamental interest for the chemistry of the interstellar medium and the development of …