Calculating the edge Wiener and edge Szeged indices of graphs

The edge Szeged and edge Wiener indices of graphs are new topological indices presented very recently. It is not difficult to apply a modification of the well-known cut method to compute the edge Szeged and edge Wiener indices of hexagonal systems. The aim of this paper is to propose a method for computing these indices for general graphs under some additional assumptions.     

Some inequalities for the atom-bond connectivity index of graph operations

The atom-bond connectivity index is a useful topological index in studying the stability of alkanes and the strain energy of cycloalkanes. In this paper some inequalities for the atom-bond connectivity index of a series of graph operations are presented. We also prove our bounds are tight. As an application, the ABC indices of C₄ nanotubes and nanotori are computed.     

Geometric polyhedral models for nanotubes comprising hexagonal lattices

Two new models for the geometric structure of nanotubes comprising hexagonal lattices are described. The existing models for nanotubes typically involve rolled up planar sheets and ignore discrepancies due to curvature. The first of the models presented here assumes that all atomic locations are equidistant from the tube axis which applies for single species nanotubes such as carbon nanotubes. This model assumes that all bond angles and all bond lengths are equal in the cylindrical state, and that all atoms are equidistant from the tube axis, and from these three assumptions, expressions are given for the major geometric parameters. The second model extends this notion to tubes where all the atomic locations are not equidistant from the tube axis, which may be employed to model nanotubes comprising two chemical species that bond into a hexagonal lattice such as boron nitride nanotubes. In the second model, all bond lengths are taken to be equal and the atoms of the same species are taken to be equidistant from the tube axis, and the nanotube is assumed to comprise two species and thus there may be two radii. Fundamental to both models is the determination of a solution of a transcendental equation. Here we present a new formal Lagrange expansion of the solution. Previously given asymptotic series expansions of the exact formulae for both models lead to the conventional expressions as the leading order term. Although the correction terms are typically small, knowledge of the precise structure may be critical to comprehending many nanoscale phenomena. The new models also give rise to an expression for the wall thickness, an important geometric parameter for which at present no reliable information is available.     

Extremal double hexagonal chains with respect to k-matchings and k-independent sets

“Double hexagonal chains” can be considered as benzenoids constructed by successive fusions of successive naphthalenes along a zig-zag sequence of triples of edges as appear on opposite sides of each naphthalene unit. In this paper, we discuss the numbers of k-matchings and k-independent sets of double hexagonal chains, as well as Hosoya indices and Merrifield-Simmons indices, and obtain some extremal results: among all the double hexagonal chains with the same number of naphthalene units, (a) the double linear hexagonal chain has minimal k-matching number and maximal k-independent set number and (b) the double zig-zag hexagonal chain has maximal k-matching number and minimal k-independent set number, which are extensions to hexagonal chains [L. Zhang and F. Zhang, Extremal hexagonal chains concerning k-matchings and k-independent sets, J. Math. Chem. 27 (2000) 319-329].     

Embeddability of open-ended carbon nanotubes in hypercubes

A graph that can be isometrically embedded into a hypercube is called a partial cube. An open-ended carbon nanotube is a part of hexagonal tessellation of a cylinder. In this article we determine all open-ended carbon nanotubes which are partial cubes.     

Computing topological indices of Sudoku graphs

In QSAR/QSPR study, physico-chemical properties and topological indices such as Randi?, atom-bond connectivity (ABC) and geometric-arithmetic (GA) index are used to predict the bioactivity of chemical compounds. A topological index is actually designed by transforming a chemical structure into a numeric number. These topological indices correlate certain physico-chemical properties like boiling point, stability, strain energy etc. of chemical compounds. Graph theory has found a considerable use in this area of research. The topological indices of certain interconnection networks were studied recently by Imran et al. (Appl Math Comput 244:936–951, 2014). In this paper, we extend this study to \(n\times n\) Sudoku graphs and derive analytical closed results of general Randi? index \(R_{\alpha }(G)\) for different values of “\(\alpha \)” for Sudoku (SK). We also compute the general Randi?, first Zagreb, ABC, GA, \(ABC_{4}\) and \(GA_{5}\) indices and give closed formulae of these indices for Sudoku graphs.     

Linear and nonlinear electromagnetic waves in modulated honeycomb media

Wave dynamics in topological materials has been widely studied recently. A striking feature is the existence of robust and chiral wave propagations that have potential applications in many fields. A common way to realize such wave patterns is to utilize Dirac points, which carry topological indices and is supported by the symmetries of the media. In this work, we investigate these phenomena in photonic media. Starting with Maxwell's equations with a honeycomb material weight as well as the nonlinear Kerr effect, we first prove the existence of Dirac points in the dispersion surfaces of transverse electric and magnetic Maxwell operators under very general assumptions of the material weight. Our assumptions on the material weight are almost the minimal requirements to ensure the existence of Dirac points in a general hexagonal photonic crystal. We then derive the associated wave packet dynamics in the scenario where the honeycomb structure is weakly modulated. It turns out the reduced envelope equation is generally a two-dimensional nonlinear Dirac equation with a spatially varying mass. By studying the reduced envelope equation with a domain-wall-like mass term, we realize the subtle wave motions, which are chiral and immune to local defects. The underlying mechanism is the existence of topologically protected linear line modes, also referred to as edge states. However, we show that these robust linear modes do not survive with nonlinearity. We demonstrate the existence of nonlinear line modes, which can propagate in the nonlinear media based on high-accuracy numerical computations. Moreover, we also report a new type of nonlinear modes, which are localized in both directions.     

A directed weighted complex network for characterizing chaotic dynamics from time series

We propose a reliable method for constructing a directed weighted complex network (DWCN) from a time series. Through investigating the DWCN for various time series, we find that time series with different dynamics exhibit distinct topological properties. We indicate this topological distinction results from the hierarchy of unstable periodic orbits embedded in the chaotic attractor. Furthermore, we associate different aspects of dynamics with the topological indices of the DWCN, and illustrate how the DWCN can be exploited to detect unstable periodic orbits of different periods. Examples using time series from classical chaotic systems are provided to demonstrate the effectiveness of our approach.     

The study of an infinite class of dendrimer nanostars by topological index approaches

A topological index for a molecular graph G is a numeric quantity invariant under automorphisms of G. A dendrimer is an artificially manufactured or synthesized molecule built up from branched units called monomers. In this article an infinite class of dendrimer nanostars is investigated under three topological indices containing PI, Szeged and edge Szeged.     

A majorization method for localizing graph topological indices

This paper presents a unified approach for localizing some relevant graph topological indices via majorization techniques. Using this method, we derive old and new bounds. Numerical examples are provided showing how current results in the literature could be improved.     

On ordinary generalized geometric–arithmetic index

The ordinary generalized geometric–arithmetic index of graphs is introduced and some properties especially lower and upper bounds in terms of other graph invariants and topological indices are obtained.     

Computation on the Topological Indices of Hyaluronic Acid

In this paper, we investigate the topological indices of Hyaluronic Acid. By constructing the graph of molecular structure and using the edge partitioning technique, we determine the general Randi\''c index, first and second Zagreb polynomial indices, general sum-connectivity index, ordinary geometric-arithmetic index and general harmonic index of Hyaluronic Acid.     

Minimal hexagonal chains with respect to the Kirchhoff index

Let G be a connected graph. The resistance distance between any two vertices of G is equal to the effective resistance between them in the corresponding electrical network constructed from G by replacing each edge with a unit resistor. The Kirchhoff index of G is defined as the sum of resistance distances between all pairs of vertices. Hexagonal chains are graph representations of unbranched catacondensed benzenoid hydrocarbons. It was shown in Yang and Klein (2014) [30] that among all hexagonal chains with n hexagons, the linear chain $L_n$ is the unique chain with maximum Kirchhoff index. However, for hexagonal chains with minimum Kirchhoff index, it was only claimed that the minimum Kirchhoff index is attained only when the hexagonal chain is an “all–kink” chain. In this paper, by standard techniques of electrical networks and comparison results on Kirchhoff indices of $S,T$-isomers, “all-kink” chains with maximum and minimum Kirchhoff indices are characterized. As a consequence, hexagonal chains with minimum Kirchhoff indices are singled out.     

Improving degree-based variable ordering heuristics for solving constraint satisfaction problems

In this paper, we improved two classical degree-based variable ordering heuristics, \(\frac{\textit{Dom}}{\textit{Ddeg}}\) and \(\frac{\textit{Dom}}{\textit{Wdeg}}\). We propose a method using the summation of constraint tightness in degree-based heuristics. We also propose two methods to calculate dynamic constraint tightness for binary extensional constraints and non-binary intensional constraints respectively. Our work shows how constraint tightness can be practically used to guide search. We performed a number of experiments on some benchmark instances. The results have shown that, the new heuristics improve the classical ones by both computational time and search tree nodes and they are more efficient than some other successful heuristics on the instances where the classical heuristics work well.     

Bowen–Franks Groups for Subshifts and Ext-Groups for C*-Algebras

We generalize the Bowen–Franks groups for topological Markov shifts to general subshifts as the Ext-groups for the associated C ^*-algebras. The generalized Bowen–Franks groups for subshifts are shown to be invariant under flow equivalence and, hence, invariant under topological conjugacy. They are regarded as the indices of Fredholm operators related to extensions of the associated C ^*-algebras so that they are described in terms of symbolic dynamical systems. In particular, the group for a sofic subshift is determined by the adjacency matrix of its left Krieger cover graph. The Bowen–Franks groups for some non sofic subshifts are calculated, proving that certain subshifts with the same topological entropy are not flow equivalent.     

Index theory of geometric Fredholm operators on varieties with isolated singularities

It sometimes happens that geometric elliptic differential operators on a noncompact Riemannian manifold are Fredholm. The smooth parts of singular algebraic varieties provide examples of complete and incomplete manifolds where this can happen. The indices of such operators often provide topological or geometric information about the singular variety. This paper shows that the operators of the title represent K homology elements and solves the index problem for these operators by exhibiting equivalent K homology cycles in topological form.This material is based upon work supported by the National Science Foundation under Grant No. DMS-8501513.     

A Note on General Third Geometric-arithmetic Index of Sp ecial Chemical Molecular Structures

In theoretical chemistry, the geometric-arithmetic indices were introduced to measure the stability of alkanes and the strain energy of cycloalkanes. In this note, we report the general third geometric-arithmetic index of unilateral polyomino chain and unilateral hexagonal chain. Also, the third geometric-arithmetic index of these chemical structures are presented.     

Ultrametricity indices for the Euclidean and Boolean hypercubes

Motivated by Murtagh’s experimental observation that sparse random samples of the hypercube become more and more ultrametric as the dimension increases, we consider a strict version of his ultrametricity coefficient, an index derived from Rammal’s degree of ultrametricity, and a topological ultrametricity index. First, we prove that the three ultrametricity indices converge in probability to one as dimension increases, if the sample size remains fixed. This is done for uniformly and normally distributed samples in the Euclidean hypercube, and for uniformly distributed samples in F₂ ^N with Hamming distance, as well as for very general probability distributions. Further, this holds true for random categorial data in complete disjunctive form. A second result is that the ultrametricity indices vanish in the limit for the full hypercube F₂ ^N as dimensionN increases,whereby Murtagh’s ultrametricity index is largest, and the topological ultrametricity index smallest, if N is large.     

A topological degree for orbits connecting critical points of autonomous systems

An argument based on topological degree is used to obtain an existence theorem for orbits connecting two critical points of an autonomous system. The result is applied to the existence of viscous profiles approximating shock waves in weak solutions of systems of nonlinear conservation laws. A result for the case where the Morse indices of the two critical points differ by more than one is also obtained.