Chemistry is the science of bond making and bond breaking. A thorough knowledge of these
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …

In the last decade, the study of aromaticity has experienced enormous progress. The new
discoveries, which include species such as the metallabenzenes, heterometallabenzenes …

Atomic clusters lie somewhere in between isolated atoms and extended solids with distinctly
different reactivity patterns. They are known to be useful as catalysts facilitating several …

A series of clusters with the general formula CBe5E−(E= Al, Ga, In, Tl) are theoretically
shown to have a planar pentacoordinate carbon atom. The structures show a simple and …

Molecular hydrogen adsorption in binary all-metal aromatic systems has been explored
using ab initio quantum chemical calculations. For this study, we have considered different …

The electron affinity, electronegativity, and electrophilicity of several neutral atoms and their
positive and negative ions are calculated at various levels of theory using different basis sets …

We have explored in silico the potential energy surfaces of the C5Linn− 6 (n= 5, 6, and 7)
clusters using the Gradient Embedded Genetic Algorithm (GEGA) and other computational …

Multiconfigurational high‐level electronic structure calculations show that the \rmAl-
\hfill\atop3\hfill ring‐like cluster anion has three close low‐lying electronic states of different …

Although the toxicity of beryllium compounds causes impediments in experiments involving
them, beryllium chemistry has seen a recent upsurge of interest and considerable progress …

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 …