Topological entropy characterization of zeolite EDI and its application in predicting molecular interactions
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...
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| Published in | European physical journal plus Vol. 139; no. 2; p. 161 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
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14.02.2024
Springer Nature B.V |
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| Abstract | 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 considered the molecular framework of a rare barium fibrous nano-zeolite known as edingtonite (EDI) and explored its topological characterization along with the information entropy measures. We have presented generalized expressions that compute bond additive and self-powered multiplicative indices. Further, we incorporated these measures to attain the information entropy of the framework due to its applications in determining the stability and molecular energies in the system. By utilizing the information entropy measures, we developed a nonlinear exponential regression model to investigate the various molecular interactions in the system. The results of this study provide a feasible solution to calculate the total energy of the system by reducing the computational complexity via density-functional theory. |
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| AbstractList | 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 considered the molecular framework of a rare barium fibrous nano-zeolite known as edingtonite (EDI) and explored its topological characterization along with the information entropy measures. We have presented generalized expressions that compute bond additive and self-powered multiplicative indices. Further, we incorporated these measures to attain the information entropy of the framework due to its applications in determining the stability and molecular energies in the system. By utilizing the information entropy measures, we developed a nonlinear exponential regression model to investigate the various molecular interactions in the system. The results of this study provide a feasible solution to calculate the total energy of the system by reducing the computational complexity via density-functional theory. |
| ArticleNumber | 161 |
| Author | Jacob, Kavin Clement, Joseph |
| Author_xml | – sequence: 1 givenname: Kavin surname: Jacob fullname: Jacob, Kavin organization: Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology – sequence: 2 givenname: Joseph orcidid: 0000-0001-7797-6456 surname: Clement fullname: Clement, Joseph email: clementjmail@gmail.com organization: Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology |
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| Copyright_xml | – notice: The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
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| SubjectTerms | 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 |
| Title | Topological entropy characterization of zeolite EDI and its application in predicting molecular interactions |
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