Tackling the problem of global optimization is one of the most important domains that
physicists and chemists are working on. The use of soft computing (SC) techniques has …

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 …

In the realm of structural and bonding investigations within chemical systems, elucidating
global minimum energy configurations stands as a paramount goal. As the systems increase …

Genetic algorithms (GA) and machine learning (ML) have a long history of development and
use in chemistry. Recent algorithmic and computational advances, however, have brought …

A suitable substitution of carbazole with a π-spacer group like cyanoethynylethene offers
exciting future opportunities in terms of smart nonlinear optical material. In the quest of better …

In the realm of studying supramolecular polymers using computer simulations, the task of
generating appropriate initial structures poses a significant challenge, primarily owing to the …

Recent years have seen the rise of sophisticated materials in design and manufacture. They
are crucial in many industries because of their strength, flexibility, and durability. While …

In this study, we investigated the potential energy surface of BXY3 (X= B, Al, Ga; Y= C, Si,
Ge) clusters employing a few global optimization techniques. Remarkably, the global …

Manganese tricarbonyl complexes are considered as promising compounds as they release
carbon monoxide (CO) upon irradiation of light. Carbon monoxide-releasing molecules may …

Artificial intelligence (AI) and machine learning (ML) methods have touched practically all
aspects of our life. Their utility ranges from separating different quality agricultural produce to …