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1.
The Graovac-Pisanski index of connected bipartite graphs with applications to hydrocarbon molecules
Matevž Črepnjak, Martin Knor, Niko Tratnik, Petra Žigert Pleteršek, 2021, izvirni znanstveni članek

Opis: The Graovac-Pisanski index, also called the modified Wiener index, was introduced in 1991 and represents an extension of the original Wiener index, because it considers beside the distances in a graph also its symmetries. Similarly as Wiener in 1947 showed the correlation of the Wiener indices of the alkane series with the boiling points, in 2018 the connection between the GraovacPisanski index and the melting points of some hydrocarbon molecules was established. In this paper, we prove that the Graovac-Pisanski index of any connected bipartite graph as well as of any connected graph on an even number of vertices is an integer number. These results are applied to some important families of hydrocarbon molecules. By using a computer programme, the graphs with a non-integer Graovac-Pisanski index on at most nine vertices are counted. Finally, an infinite class of unicyclic graphs with a non-integer Graovac-Pisanski index is described.
Ključne besede: modified Wiener index, Graovac-Pisanski index, graph distance, automorphism group, hydrocarbons, carbon nanostructures
Objavljeno v DKUM: 14.02.2025; Ogledov: 0; Prenosov: 4
.pdf Celotno besedilo (1,36 MB)
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2.
Computing the Mostar index in networks with applications to molecular graphs
Niko Tratnik, 2021, izvirni znanstveni članek

Ključne besede: Mostar index, cut method, weighted graph, tree-like polyphenyl system, benzenoid system
Objavljeno v DKUM: 14.02.2025; Ogledov: 0; Prenosov: 3
.pdf Celotno besedilo (1,07 MB)
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Zagreb root-indices of graphs with chemical applications
Niko Tratnik, Petra Žigert Pleteršek, 2024, izvirni znanstveni članek

Opis: Root-indices of graphs are mathematical tools that help us to understand complex systems, like molecules and networks, by capturing key structural information. In this study, we introduce two new root-indices, the first and the second Zagreb root-index, and we analyze their properties. We apply these indices to chemical structures like benzenoid molecules and octane isomers, showing that they sometimes provide better insights than traditional indices. We also compare the effectiveness of several root-indices with their standard versions, highlighting their ability to distinguish between different graph structures.
Ključne besede: first Zagreb index, second Zagreb index, root-indices, octane isomers, discrimination power
Objavljeno v DKUM: 19.12.2024; Ogledov: 0; Prenosov: 6
.pdf Celotno besedilo (322,83 KB)
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5.
Resonance graphs and a binary coding of perfect matchings of outerplane bipartite graphs
Simon Brezovnik, Niko Tratnik, Petra Žigert Pleteršek, 2023, izvirni znanstveni članek

Opis: The aim of this paper is to investigate resonance graphs of $2$-connected outerplane bipartite graphs, which include various families of molecular graphs. Firstly, we present an algorithm for a binary coding of perfect matchings of these graphs. Further, $2$-connected outerplane bipartite graphs with isomorphic resonance graphs are considered. In particular, it is shown that if two $2$-connected outerplane bipartite graphs are evenly homeomorphic, then its resonance graphs are isomorphic. Moreover, we prove that for any $2$-connected outerplane bipartite graph $G$ there exists a catacondensed even ring systems $H$ such that the resonance graphs of $G$ and $H$ are isomorphic. We conclude with the characterization of $2$-connected outerplane bipartite graphs whose resonance graphs are daisy cubes.
Ključne besede: graph theory, resonance graphs, bipartite graphs
Objavljeno v DKUM: 10.12.2024; Ogledov: 0; Prenosov: 11
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6.
Weighted wiener indices of molecular graphs with application to alkenes and alkadienes
Simon Brezovnik, Niko Tratnik, Petra Žigert Pleteršek, 2021, izvirni znanstveni članek

Opis: There exist many topological indices that are calculated on saturated hydrocarbons since they can be easily modelled by simple graphs. On the other hand, it is more challenging to investigate topological indices for hydrocarbons with multiple bonds. The purpose of this paper is to introduce a simple model that gives good results for predicting physico-chemical properties of alkenes and alkadienes. In particular, we are interested in predicting boiling points of these molecules by using the well known Wiener index and its weighted versions. By performing the non-linear regression analysis we predict boiling points of alkenes and alkadienes.
Ključne besede: weighted Wiener index, alkenes, alkadienes, boiling point
Objavljeno v DKUM: 30.05.2024; Ogledov: 115; Prenosov: 15
.pdf Celotno besedilo (1,12 MB)
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7.
Szeged-like entropies of graphs
Matthias Dehmer, Frank Emmert-Streib, Niko Tratnik, Petra Žigert Pleteršek, 2022, izvirni znanstveni članek

Ključne besede: Szeged entropy, Mostar entropy, PI entropy, cut method, quotient graphs, sensitivity of a topological descriptor
Objavljeno v DKUM: 20.05.2024; Ogledov: 164; Prenosov: 15
.pdf Celotno besedilo (3,17 MB)
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8.
A method for computing the edge-Hosoya polynomial with application to phenylenes
Martin Knor, Niko Tratnik, 2023, izvirni znanstveni članek

Opis: The edge-Hosoya polynomial of a graph is the edge version of the famous Hosoya polynomial. Therefore, the edge-Hosoya polynomial counts the number of (unordered) pairs of edges at distance $k \ge 0$ in a given graph. It is well known that this polynomial is closely related to the edge-Wiener index and the edge-hyper-Wiener index. As the main result of this paper, we greatly generalize an earlier result by providing a method for calculating the edge-Hosoya polynomial of a graph $G$ which is obtained by identifying two edges of connected bipartite graphs $G_1$ and $G_2$. To show how the main theorem can be used, we apply it to phenylene chains. In particular, we present the recurrence relations and a linear time algorithm for calculating the edge-Hosoya polynomial of any phenylene chain. As a consequence, closed formula for the edge-Hosoya polynomial of linear phenylene chains is derived.
Ključne besede: edge-Hosoya polynomial, graphs, phenylenes
Objavljeno v DKUM: 15.04.2024; Ogledov: 160; Prenosov: 178
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9.
Generalized cut method for computing Szeged-like polynomials with applications to polyphenyls and carbon nanocones
Simon Brezovnik, Niko Tratnik, 2023, izvirni znanstveni članek

Opis: Szeged, Padmakar-Ivan (PI), and Mostar indices are some of the most investigated distance-based Szeged-like topological indices. On the other hand, the polynomials related to these topological indices were also introduced, for example the Szeged polynomial, the edge- Szeged polynomial, the PI polynomial, the Mostar polynomial, etc. In this paper, we introduce a concept of the general Szeged-like polynomial for a connected strength-weighted graph. It turns out that this concept includes all the above mentioned polynomials and also infinitely many other graph polynomials. As the main result of the paper, we prove a cut method which enables us to efficiently calculate a Szeged-like polynomial by using the corresponding polynomials of strength-weighted quotient graphs obtained by a partition of the edge set that is coarser than ▫$\Theta^*$▫-partition. To the best of our knowledge, this represents the first implementation of the famous cut method to graph polynomials. Finally, we show how the deduced cut method can be applied to calculate some Szeged-like polynomials and corresponding topological indices of para-polyphenyl chains and carbon nanocones.
Ključne besede: graph theory, carbon nanocone, topological indices
Objavljeno v DKUM: 25.03.2024; Ogledov: 234; Prenosov: 5
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10.
Outerplane bipartite graphs with isomorphic resonance graphs
Simon Brezovnik, Zhongyuan Che, Niko Tratnik, Petra Žigert Pleteršek, 2024, izvirni znanstveni članek

Opis: We present novel results related to isomorphic resonance graphs of 2-connected outerplane bipartite graphs. As the main result, we provide a structure characterization for 2-connected outerplane bipartite graphs with isomorphic resonance graphs. Three additional characterizations are expressed in terms of resonance digraphs, via local structures of inner duals, as well as using distributive lattices on the set of order ideals of posets defined on inner faces of 2-connected outerplane bipartite graphs.
Ključne besede: distributive lattice, inner dual, isomorphic resonance graphs, order ideal, 2-connected outerplane bipartite graph
Objavljeno v DKUM: 29.02.2024; Ogledov: 290; Prenosov: 11
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