The results of topological analysis of the electron density in an SrTiO3 crystal based on the experimental (at 145 K) and theoretical data are presented and discussed. The features of the electron density lead to the conclusion that the Ti-O interaction is of the partly polar covalent (or intermediate) type. Complicated atomic shapes defined by the zero-flux surfaces in the electron density are...

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...

The expensive and time-consuming process of drug lead discovery is significantly accelerated by efficiently screening molecular libraries with a high structural diversity and selecting subsets of molecules according to their similarity toward specific collections of active compounds. To characterize the molecular similarity/diversity or to quantify the drug-like character of compounds the proce...

Let G be a connected graph, nu(e) is the number of vertices of G lying closer to u and nv(e) is the number of vertices of G lying closer to v. Then the Szeged index of G is defined as the sum of nu(e)nv(e), over edges of G.. The PI index of G is a Szeged-like topological index defined as the sum of [mu(e)+ mv(e)], where mu(e) is the number of edges of G lying closer to u than to v, mv(e) is the...

We find the extremal values of the energy, the Wiener index and several vertex-degree-based topological indices over the set of Kragujevac trees with the central vertex of fixed degree. 2010 Mathematics Subject Classification : 05C90, 05C35.