Mathematical modeling with the help of numerical coding of graphs has been used in the different fields of science, especially in chemistry for the studies of the molecular structures. It also plays a vital role in the study of the quantitative structure activities relationship (QSAR) and quantitative structure properties relationship (QSPR) models. Todeshine et al. (2010) and Eliasi et al. (2012) defined two different versions of the 1st multiplicative Zagreb index as ∏Γ=∏p∈VΓdΓp2 and ∏1Γ=∏pq∈EΓdΓp+dΓq, respectively. In the same paper of Todeshine, they also defined the 2nd multiplicative Zagreb index as ∏2Γ=∏pq∈EΓdΓp×dΓq. Recently, Liu et al. [IEEE Access; 7(2019); 105479–-105488] defined the generalized subdivision-related operations of graphs and obtained the generalized F-sum graphs using these operations. They also computed the first and second Zagreb indices of the newly defined generalized F-sum graphs. In this paper, we extend this study and compute the upper bonds of the first multiplicative Zagreb and second multiplicative Zagreb indices of the generalized F-sum graphs. At the end, some particular results as applications of the obtained results for alkane are also included.

The numerical coding of the molecular structures on the bases of topological indices plays an important role in the subject of Cheminformatics which is a combination of Computer, Chemistry, and Information Science. In 1972, it was shown that the total π-electron energy of a molecular graph depends upon its structure and it can be obtained by the sum of the square of degrees of the vertices of a molecular graph. Later on, this sum was named as the first Zagreb index. In 2005, for γεR - {0, 1}, the first general Zagreb index of a graph G is defined as M ^γ (G) = Σ _vεV(G) [d _G (v)] ^γ , where d _G (v) is degree of the vertex v in G. In this paper, for each γεR - {0, 1}, we study the first general Zagreb index of the cartesian product of two graphs such that one of the graphs is D-sum graph and the other is any connected graph, where D-sum graph is obtained by using certain D operations on a connected graph. The obtained results are general extensions of the results of Deng et al. [Applied Mathematics and Computation 275(2016): 422-431] and Akhter et al. [AKCE Int. J. Graphs Combin. 14(2017): 70-79] who proved only for γ = 2 and γ = 3, respectively.

For a molecular graph, a numeric quantity that characterizes the whole structure of a graph is called a topological index. In the studies of quantitative structure – activity relationship (QSAR) and quantitative structure – property relationship (QSPR), topological indices are utilized to guess the bioactivity of chemical compounds. In this paper, we compute general Randić, first general Zagreb, generalized Zagreb, multiplicative Zagreb, atom-bond connectivity (ABC), and geometric arithmetic (GA) indices for the rhombus silicate and rhombus oxide networks. In addition, we also compute the latest developed topological indices such as the fourth version of ABC (ABC₄), the fifth version of GA (GA₅), augmented Zagreb, and Sanskruti indices for the foresaid networks. At the end, a comparison between all the indices is included, and the result is shown with the help of a Cartesian coordinate system.

The quantitative structures activity relationships (QSAR) and quantitative structures property relationships (QSPR) between the chemical compounds are studied with the help of topological indices (TI’s) which are the fixed real numbers directly linked with the molecular graphs. Gutman and Trinajstic (1972) defined the first degree based TI to measure the total π-electrone energy of a molecular graph. Recently, Ali and Trinajstic (2018) restudied the connection based TI’s such as first Zagreb connection index, second Zagreb connection index and modified first Zagreb connection index to find entropy and accentric factor of the octane isomers. In this paper, we study the modified second Zagreb connection index and modified third Zagreb connection index on the T-sum (molecular) graphs obtained by the operations of subdivision and product on two graphs. At the end, as the applications of the obtained results for the modified Zagreb connection indices of the T-sum graphs of the particular classes of alkanes are also included. Mainly, a comparision among the Zagreb indices, Zagreb connection indices and modified Zagreb connection indices of the T-sum graphs of the particular classes of alkanes is performed with the help of numerical tables, 3D plots and line graphs using the statistical tools.

Metal-organic networks (MONs) is a family of chemical compounds consisting of clusters or metal ions and organic ligands. These are studied as one, two or three dimensional structures of porous materials and subclasses of coordination polymers. MONs are mostly used in catalysis for the separation & purification of gases and as conducting solids or super-capacitors. In some situations, these networks are found to be stable in the process of removal or solvent of the guest molecules and could be restored with some other chemical compounds. The physical stability and mechanical properties of these networks have become a topic of great interest due to the aforesaid characteristics. Topological indices (TIs) are numeric quantities that are used to forecast the natural relationships among the physico-chemical characteristics of the chemical compounds in their fundamental network. During the studies of the MONs, TIs show an essential role in the theoretical & environmental chemistry and pharmacology. In this paper, we compute various latest developed degree-based TIs for two different metal-organic networks with increasing number of layers consisting on both metal and organic ligands vertices as well. A comparison among the computed different versions of the TIs with the help of the numerical values and their graphs is also included.

Neural networks in which communication works only among the neighboring units are called cellular neural networks (CNNs). These are used in analyzing 3D surfaces, image processing, modeling biological vision, and reducing nonvisual problems of geometric maps and sensory-motor organs. Topological indices (TIs) are mathematical models of the (molecular) networks or structures which are presented in the form of numerical values, constitutional formulas, or numerical functions. These models predict the various chemical or structural properties of the under-study networks. We now consider analogous graph invariants, based on the second connection number of vertices, called Zagreb connection indices. The main objective of this paper is to compute these connection indices for the cellular neural networks (CNNs). In order to find their efficiency, a comparison among the obtained indices of CNN is also performed in the form of numerical tables and 3D plots.