Abstract Pyridine-M 2+[M= Mg, Ca] hosts have been identified as potent H 2 storage
material, and this has been explored by a variety of functionals within the density functional …

In current decade all countries are going to launch their National Hydrogen Energy Mission
with ambitious targets in the renewable energy sector and the push for hydrogen energy will …

Hydrogen adsorption characteristics of different Li dopped aromatic five-membered
heterocyclic (Ar) systems; have been studied [Ar= Imidazole, Pyrazole, Oxazole, Isoxazole …

Molecular structures and properties of the binary clusters containing twelve boron atoms
mixed with n lithium atoms, B12Lin with n= 1–14, were investigated using density functional …

The Globe's frightening pace of unfavourable environmental effects is a direct outcome of
the increasing dependency on fossil fuels, which depletes energy supplies and drives the …

This article illustrates the H 2 trapping potential of Li doped tri heteroatomic six-membered
aromatic Triazine isomers. The Li doped Triazine isomers are stabilized as a cation with …

In search of a potential hydrogen storage material, we have used three different aromatic N-
heterocyclic systems; Pyrazine, Pyrimidine, and Pyridazine. The alkali (Li, Na, and K) …

Quantum chemical calculations have been carried out to investigate the hydrogen and
carbon monoxide adsorption characteristics of cationic lithiated carbene complexes …

Owing to their remarkable electronic and thermal properties, graphynes have been
considered new promising carbon materials after graphene. However, our understanding of …

In silico studies have been carried out at PBE0‐D3/def2‐TZVP level of theory to disclose the
nature of bonding in β‐D‐glucopyranose–silver ion (1: 1) complex ([Ag (C6H12O6)]+) …