Chemical structures of organic compounds are characterized numerically by a variety of structural descriptors computed either from the molecular graph or from the three-dimensional (3D) molecular geometry. Extensive use of such structural descriptors or topological indices has been made in drug design, screening of chemical databases, similarity and diversity assessment, and quantitative struct...

design of crystal-like lattices can be achieved by using some net operations. hypothetical networks, thus obtained, can be characterized in their topology by various counting polynomials and topological indices derived from them. the networks herein presented are related to the dyck graph and described in terms of omega polynomial and piv polynomials.

Abstract A topological descriptor is a mathematical illustration of molecular construction that relates particular physicochemical properties primary structure as well its depiction. Topological co-indices are usually applied for quantitative actions relationships (QSAR) and structures property (QSPR). descriptors which considered the noncontiguous vertex set. We study accompanying some renowne...

GTI-simplex is a new methodology that combines the generalized topological indices and the down hill simplex optimization procedure to search for optimized quantitative structure-property relationship models (Chem. Phys. Lett. 2005, 410, 343). In this study, the fundamental role of the graph topological distance inducing a local shell structure on vertexes and a detailed derivation of the GTI-d...

Kondo insulators are a particularly simple type of heavy electron material, where a filled band of heavy quasiparticles gives rise to a narrow band insulator. Starting with the Anderson lattice Hamiltonian, we develop a topological classification of emergent band structures for Kondo insulators and show that these materials may host three-dimensional topological insulating phases. We propose a ...

Topological indices are the numerical value associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. Graph theory is a delightful playground for the exploration of proof techniques in Discrete Mathematics and its results have applications in many areas of sciences. One of the useful indic...

Every molecular structure can be regarded as a graph, and each graph can be transformed into characteristic scalar – topological index. There are many, over 1000 topological indices used by chemists, but they are not equally successful in solving specific problems. For the prediction of stability of coordination compounds valence molecular connectivity index of the 3rd order (χ) proved best. St...

in this paper, we present some inequalities for the co-pi index involving the some topological indices, the number of vertices and edges, and the maximum degree. after that, we give a result for trees. in addition, we give some inequalities for the largest eigenvalue of the co-pi matrix of g.