Assistant Professor Dr. Nagham Mohi Kazem, a faculty member in the Department of Physics, College of Science, University of Karbala, has achieved a significant scientific milestone by publishing her research in Scopus and Clarivate-indexed journals. The study was published in Heliyon, an Elsevier journal ranked Q1, with a CiteScore of 4.5 and an Impact Factor of 3.4.

The study aims to design and optimize the molecular structures of α-D-glucose molecules when added to silver nanoparticle clusters, using Density Functional Theory (DFT) for the first time. The structural and electronic properties were analyzed using the BLYP functional and different basis sets for carbon, oxygen, hydrogen, and silver atoms.

Infrared spectral analysis identified functional groups such as C-O-C and C=O, which align with previous experimental studies. The results showed an increase in the energy gap (Eg) between HOMO and LUMO from 3.440 eV to 4.358 eV, transitioning from a system with a glucose molecule and a single silver atom to a system with one glucose molecule and three silver atoms.

A three-dimensional charge density distribution map was utilized to illustrate nucleophilic and electrophilic behavior. The optimized molecular structure is being employed in a lung cancer treatment model, aiming to reduce radiation therapy sessions and minimize exposure of healthy tissues to radiation. This research is part of a complementary study currently in the publication process, having received initial acceptance.