Topological entropy characterization of zeolite EDI and its application in predicting molecular interactions

• Published in: European physical journal plus Vol. 139; no. 2; p. 161
• Main Authors: Jacob, Kavin, Clement, Joseph
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 14.02.2024; Springer Nature B.V
• Subjects: Applied and Technical Physics; Atomic; Barium; CAD; Chemistry; Complex Systems; Computer aided design; Condensed Matter Physics; Connectivity; Density functional theory; Entropy; Entropy (Information theory); Graphs; Mathematical and Computational Physics; Molecular; Molecular interactions; Molecular properties; Neighborhoods; NMR; Nuclear magnetic resonance; Optical and Plasma Physics; Physics; Physics and Astronomy; Random variables; Regression models; Regular Article; Theoretical; Topology; Zeolites

Topological indices are numerical measures that have a predominant role in QSAR/QSPR studies. Researchers are interested in developing these models because of their implications in computer-aided drug design and their effectiveness in predicting molecular properties. In this study, we have considere...