Chemical Graph Theory is a branch of Mathematical Chemistry whose focus interest to finding topological indices chemical graphs which correlate well with properties the molecules. In this study, we define edge version Sombor index, modified index and, Nirmala graph and compute exact formulas for certain families nanotubes nanotori.

graph theory based methods are powerful means for representing structural systems so that their geometry and topology can be understood clearly. the combination of graph theory based methods and some metaheuristics can offer effective solutions for complex engineering optimization problems. this paper presents a charged system search (css) algorithm for the free shape optimizations of thin-wall...

The Fibonacci index of a graph is the number of its stable sets. This parameter is widely studied and has applications in chemical graph theory. In this paper, we establish tight upper bounds for the Fibonacci index in terms of the stability number and the order of general graphs and connected graphs. Turán graphs frequently appear in extremal graph theory. We show that Turán graphs and a conne...

We present an application of the chemical graph theory approach for generating elementary reactions of complex systems. Molecular species are naturally represented by graphs, which are identified by their vertices and edges where vertices are atom types and edges are bonds. The mechanism is generated using a set of reaction patterns (sub-graphs). These subgraphs are the internal representations...

We extend previous work on injectivity in chemical reaction networks to general interaction networks. Matrixand graph-theoretic conditions for injectivity of these systems are presented. A particular signed, directed, labelled, bipartite multigraph, termed the “DSR graph”, is shown to be a useful representation of an interaction network when discussing questions of injectivity. A graph-theoreti...

Motivated by recent progress on the interplay between graph theory, dynamics, and systems theory, we revisit the analysis of chemical reaction networks described by mass action kinetics. For reaction networks possessing a thermodynamic equilibrium we derive a compact formulation exhibiting at the same time the structure of the complex graph and the stoichiometry of the network, and which admits...

The development of chemical applications of graph theory is reviewed from a personal perspective. Graph-theoretical methods for finding all graphs fulfilling certain mathematical conditions followed by eliminating chemically impossible solutions are equivalent to the ‘Sherlock Holmes principle’. For molecular graphs, this is illustrated by monocyclic aromatic systems and by valence isomers of a...