Gotowe bibliografie tematyczne / Reciprocal molecular topological index

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Gotowa bibliografia na temat „Reciprocal molecular topological index”

Autor: Grafiati

Data publikacji: 3 czerwca 2025

Data aktualizacji: 31 lipca 2025

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Artykuły w czasopismach na temat "Reciprocal molecular topological index"

Zhou, Bo, and Nenad Trinajstić. "On reciprocal molecular topological index." Journal of Mathematical Chemistry 44, no. 1 (2007): 235–43. http://dx.doi.org/10.1007/s10910-007-9306-y.

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Albalahi, Abeer M., Zhibin Du, Akbar Ali, Muhammad Javaid, and Amjad E. Hamza. "On the Sum of a Topological Index and Its Reciprocal Index for Unicyclic Graphs." Match Communications in Mathematical and in Computer Chemistry 93, no. 3 (2024): 839–52. https://doi.org/10.46793/match.93-3.839a.

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This paper gives the optimal values of the sum of a topological index and its reciprocal version of fixed-order unicyclic graphs for the cases of the first Zagreb index, second Zagreb index, forgotten topological index, and Sombor index. For each of the aforementioned four topological indices, the cycle graph uniquely attains the minimum value of the mentioned sum and the graph formed by inserting one edge in the star graph uniquely attains the maximum value of this sum in the considered class of graphs. These findings extend the results of the recent paper [W. Gao, MATCH Commun. Math. Comput.

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Ali, Fawad, Bilal A. Rather, Nahid Fatima, et al. "On the Topological Indices of Commuting Graphs for Finite Non-Abelian Groups." Symmetry 14, no. 6 (2022): 1266. http://dx.doi.org/10.3390/sym14061266.

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A topological index is a number generated from a molecular structure (i.e., a graph) that indicates the essential structural properties of the proposed molecule. Indeed, it is an algebraic quantity connected with the chemical structure that correlates it with various physical characteristics. It is possible to determine several different properties, such as chemical activity, thermodynamic properties, physicochemical activity, and biological activity, using several topological indices, such as the geometric-arithmetic index, arithmetic-geometric index, Randić index, and the atom-bond connectiv

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Wei, Chang-Cheng, Muhammad Salman, Usman Ali, et al. "Some Topological Invariants of Graphs Associated with the Group of Symmetries." Journal of Chemistry 2020 (March 9, 2020): 1–13. http://dx.doi.org/10.1155/2020/6289518.

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A topological index is a quantity that is somehow calculated from a graph (molecular structure), which reflects relevant structural features of the underlying molecule. It is, in fact, a numerical value associated with the chemical constitution for the correlation of chemical structures with various physical properties, chemical reactivity, or biological activity. A large number of properties like physicochemical properties, thermodynamic properties, chemical activity, and biological activity can be determined with the help of various topological indices such as atom-bond connectivity indices,

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Alsulami, Samirah, Sabir Hussain, Farkhanda Afzal, Mohammad Reza Farahani, and Deeba Afzal. "Topological Properties of Degree-Based Invariants via M-Polynomial Approach." Journal of Mathematics 2022 (March 16, 2022): 1–8. http://dx.doi.org/10.1155/2022/7120094.

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Chemical graph theory provides a link between molecular properties and a molecular graph. The M-polynomial is emerging as an efficient tool to recover the degree-based topological indices in chemical graph theory. In this work, we give the closed formulas of redefined first and second Zagreb indices, modified first Zagreb index, nano-Zagreb index, second hyper-Zagreb index, Randić index, reciprocal Randić index, first Gourava index, and product connectivity Gourava index via M-polynomial. We also present the M-polynomial of silicate network and then closed formulas of topological indices are a

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Ali, Fawad, Bilal Ahmad Rather, Muhammad Sarfraz, Asad Ullah, Nahid Fatima, and Wali Khan Mashwani. "Certain Topological Indices of Non-Commuting Graphs for Finite Non-Abelian Groups." Molecules 27, no. 18 (2022): 6053. http://dx.doi.org/10.3390/molecules27186053.

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A topological index is a number derived from a molecular structure (i.e., a graph) that represents the fundamental structural characteristics of a suggested molecule. Various topological indices, including the atom-bond connectivity index, the geometric–arithmetic index, and the Randić index, can be utilized to determine various characteristics, such as physicochemical activity, chemical activity, and thermodynamic properties. Meanwhile, the non-commuting graph ΓG of a finite group G is a graph where non-central elements of G are its vertex set, while two different elements are edge connected

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Saleh, Anwar, and Samirah H. Alsulami. "On the Entire Harmonic Index and Entire Harmonic Polynomial of Graphs." Symmetry 16, no. 2 (2024): 208. http://dx.doi.org/10.3390/sym16020208.

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A topological descriptor is a numerical parameter that describes a chemical structure using the related molecular graph. Topological descriptors have significance in mathematical chemistry, particularly for studying QSPR and QSAR. In addition, if a topological descriptor has a reciprocal link with a molecular attribute, it is referred to as a topological index. The use of topological indices can help to examine the physicochemical features of chemical compounds because they encode certain attributes of a molecule. The Randić index is a molecular structure descriptor that has several applicatio

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Kulli, V. R. "Computation of Minus F-indices and their Polynomials of Titania Nanotubes." Annals of Pure and Applied Mathematics 22, no. 02 (2020): 137–42. http://dx.doi.org/10.22457/apam.v22n2a09802.

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In Chemical Graph Theory, a forgotten topological index or F-index has significant importance to collect information about properties of chemical compounds. In this study, we introduce the modified minus F-index, minus connectivity F-index, reciprocal minus connectivity F-index, general minus F-index and their polynomials of a molecular graph. Furthermore, we present exact expressions for these minus F-indices and their polynomials of titania nanotubes.

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Zhang, Ying-Fang, Muhammad Usman Ghani, Faisal Sultan, Mustafa Inc, and Murat Cancan. "Connecting SiO4 in Silicate and Silicate Chain Networks to Compute Kulli Temperature Indices." Molecules 27, no. 21 (2022): 7533. http://dx.doi.org/10.3390/molecules27217533.

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A topological index is a numerical parameter that is derived mathematically from a graph structure. In chemical graph theory, these indices are used to quantify the chemical properties of chemical compounds. We compute the first and second temperature, hyper temperature indices, the sum connectivity temperature index, the product connectivity temperature index, the reciprocal product connectivity temperature index and the F temperature index of a molecular graph silicate network and silicate chain network. Furthermore, a QSPR study of the key topological indices is provided, and it is demonstr

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Guirao, Juan L. G., Muhammad Imran, Muhammad Kamran Siddiqui, and Shehnaz Akhter. "On Valency-Based Molecular Topological Descriptors of Subdivision Vertex-Edge Join of Three Graphs." Symmetry 12, no. 6 (2020): 1026. http://dx.doi.org/10.3390/sym12061026.

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In the studies of quantitative structure–activity relationships (QSARs) and quantitative structure–property relationships (QSPRs), graph invariants are used to estimate the biological activities and properties of chemical compounds. In these studies, degree-based topological indices have a significant place among the other descriptors because of the ease of generation and the speed with which these computations can be accomplished. In this paper, we give the results related to the first, second, and third Zagreb indices, forgotten index, hyper Zagreb index, reduced first and second Zagreb indi

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Części książek na temat "Reciprocal molecular topological index"

Adamczyk, Jakub, and Wojciech Czech. "Molecular Topological Profile (MOLTOP) - Simple and Strong Baseline for Molecular Graph Classification." In Frontiers in Artificial Intelligence and Applications. IOS Press, 2024. http://dx.doi.org/10.3233/faia240663.

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We revisit the effectiveness of topological descriptors for molecular graph classification and design a simple, yet strong baseline. We demonstrate that a simple approach to feature engineering - employing histogram aggregation of edge descriptors and one-hot encoding for atomic numbers and bond types - when combined with a Random Forest classifier, can establish a strong baseline for Graph Neural Networks (GNNs). The novel algorithm, Molecular Topological Profile (MOLTOP), integrates Edge Betweenness Centrality, Adjusted Rand Index and SCAN Structural Similarity score. This approach proves to

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Nagarajan, S., and G. Kayalvizhi. "LOWER BOUNDS ON THE MULTIPLICATIVE S-INDEX OF VARIOUS OPERATIONS ON GRAPH." In Futuristic Trends in Contemporary Mathematics & Applications Volume 3 Book 3. Iterative International Publisher, Selfypage Developers Pvt Ltd, 2024. http://dx.doi.org/10.58532/v3bfcm3p9ch3.

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The mathematical modeling of chemical phenomena is done using graph theory by the field of mathematical chemistry known as the theory of chemical graphs. In chemical graph theory, a molecular graph is a simple graph where the vertices and edges stand in for individual atoms and the chemical bonds that connect them. Based on a certain topological feature of the relevant molecular graph, it is discovered that there is a strong association between the qualities of chemical compounds and their molecular structure. Topological index is a numerical description of a molecule. We introduce the Multipl

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Usman Ghani, Muhammad, Syed Ajaz K. Kirmani, Faisal Sultan, and Fairouz Tchier. "Ghani Mersenne and Fermat Entropy for Some Dendrimers and Their Structure-Property Modeling." In Graph Theory - A Comprehensive Guide [Working Title]. IntechOpen, 2024. https://doi.org/10.5772/intechopen.1007901.

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The mathematical language provided by various topological index types may be used to identify various properties of chemical components in a molecular structure. Within the framework of valency-based topological indices, we examine eight different dendrimer architectures. This chapter proposes two novel molecular descriptors, the Mersenne index and the Fermat index, by combining the essential notions of the Mersenne number and the Fermat number. The molecules with the highest Mersenne index and Fermat index values are found in the classes of some dendrimer families, including poly or propyl et

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Kumar, Kapil, and Manju Khari. "Energy Gaps and Bacteriochlorophyll Molecular Graph Representation Based on Machine Learning Algorithm." In Biomedical Research Developments for Improved Healthcare. IGI Global, 2024. http://dx.doi.org/10.4018/979-8-3693-1922-2.ch003.

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Light harvesting applications have proven to be highly valuable in various fields such as photovoltaics, photo catalysis, and photo polymerization. When bacteriochlorophyll is manipulated at the molecular level, it opens up numerous possibilities for improving its physical and chemical properties for harvesting light. . In their research study, the authors suggest using molecular graph representations from the Computational Material Repository (CMR) dataset to forecast the energy gaps of bacteriochlorophyll. The electro-topological-state index is the description for the molecular network that

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Streszczenia konferencji na temat "Reciprocal molecular topological index"

Mou, Xin-li, Jing Zhao, Yan Wang, Jun-sheng Qi, and Chuan Fu. "Estimation of persistent organic pollutants' environmental parameters by using molecular topological index." In 2010 2nd Conference on Environmental Science and Information Application Technology (ESIAT). IEEE, 2010. http://dx.doi.org/10.1109/esiat.2010.5568388.

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