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

One of a small number of known magnesium-containing astromolecules, magnesium
isocyanide (MgNC) was first detected in 1986. MgNC is an intriguing reactant to consider: it …

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 …

In this study, the structures and stabilities of [H, Mg, N, C, O] isomers were theoretically
characterized by density functional theory and coupled-cluster computations. Linear …

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 …

Considering the importance of magnesium-bearing hydrocarbon molecules (MgC n H; n= 2,
4, and 6) in the carbon-rich circumstellar envelopes (eg, IRC+ 10216), a total of 28 …

Complexes of metal atoms with organic molecules represent a broad variety of systems with
many important applications, eg, in metal–organic interfaces and organometallic chemistry …

Considering the recent findings of linear doublet (2Σ+) MgC n H isomers (n= 2, 4, and 6) in
the evolved carbon star IRC+ 10216, various structural isomers of MgC3H and MgC3H+ are …

Novel organomagnesium crown ether molecules have been computationally characterized
using density functional theory (DFT). Monomer units of MgC6 are used as building blocks …

Propylene oxide (c-C3H6O) is the first chiral molecule detected in the interstellar medium
(ISM). Its recent detection has opened up newer avenues to be explored in interstellar …