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)]+) …

In this article, density functional theory computations at the PBE0‐D3/def2‐TZVP level are
reported to unveil the type of bonding between β‐D‐glucopyranose—silver ion (1: 1) …

Seeing the frontier molecular orbitals (FMO) picture of β-d-glucopyranose–silver+ (1: 1)
complex ([Ag (C 6 H 12 O 6)]+) reported in a recent article (Mondal, 2024)[53], we used the …

Quantum chemical calculations have been carried out to investigate the hydrogen
adsorption characteristics of the Li4B2 cluster. Calculations reveal that the cluster can …

Quantum chemical calculations have been carried out to investigate the hydrogen storage
capacity of Be2 (NLi) 2 cluster. Calculations reveal that the cluster can take up to eight H2 …

Selective adsorption of CO2 from flue gas is extremely significant because of its increasing
concentration in air and its deleterious effect on the environment. In this work, we have …

Methane hydrate is a crystalline compound with methane molecules as guest species
trapped in host water cages. In this study, we detected methane hydrate with water cages …

Betulinic and melaleucic acids, lupan-skeleton triterpenes with very similar structure, present
marked differences in anti-malarial activity. While betulinic acid and some of its analogs …

Planar hypercoordinate carbon clusters show a high capacity of hydrogen storage with
better stability, as revealed by using density functional theory. The interaction energy of H2 …

Present investigation demonstrates that push electron effect of nitrogen in M… NH 3 is
reduced rather than enhanced upon lithiation which has been explained by natural bond …