2023/08/24 by Sohan Lal, Vijay Kumar Bhat, Karnika Sharma +1 · 1 citation
Chemistry · Computer Science · Mathematics · #Boiling point #Chemistry #Computational Drug Discovery Methods #Computer science #Free Radicals and Antioxidants #Graph theory and applications #Machine learning #Mathematics #Organic chemistry #Polynomial #Quantitative structure–activity relationship
paper · doi:10.1080/00268976.2023.2249131
openalex publication_date 2023/08/24 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/25
The primary area of research in all branches of science and engineering is the production of low-cost goods considering the recent global economic crisis. Making small-scale, inexpensive, light-weight and high-quality items is essential for today's and tomorrow's world. Nanotechnology is more than enough of a contributor to this whole situation. Emerging nanomaterials like Lead Sulphide (PbS) have characteristics that set them apart from traditional materials. Topological indices (TIs) are numerical values associated with chemical compounds and are widely used in quantitative structure-property/activity relationship (QSPR/QSAR) studies. These indices are very useful for the prediction of certain physio-chemical properties of chemical compounds such as boiling point, stability, strain energy, entropy, etc. The M-polynomial and NM-polynomial techniques lead us to TIs for a molecular graph in less time compared to the usual computation from their definitions. Therefore, in this study, we utilise the M-polynomial and NM-polynomial techniques to compute various degree-based and neighbourhood degree sum-based TIs of complex crystal structures of PbS.