scholarly journals Maximal Hosoya index and extremal acyclic molecular graphs without perfect matching

2006 ◽  
Vol 19 (7) ◽  
pp. 652-656 ◽  
Author(s):  
Ou Jianping
Keyword(s):  
Perfect Matching ◽  
Hosoya Index ◽  
Molecular Graphs

scholarly journals ON MAXIMAL ENERGY AND HOSOYA INDEX OF TREES WITHOUT PERFECT MATCHING

2009 ◽  
Vol 81 (1) ◽  
pp. 47-57 ◽  
Author(s):  
HONGBO HUA
Keyword(s):  
Maximal Element ◽  
Perfect Matching ◽  
Undirected Graph ◽  
Unique Element ◽  
Hosoya Index ◽  
Maximal Energy ◽  
Molecular Graphs ◽  
The Family ◽  
Appl Math ◽  
Chemical Trees

AbstractLet G be a simple undirected graph. The energy E(G) of G is the sum of the absolute values of the eigenvalues of the adjacent matrix of G, and the Hosoya index Z(G) of G is the total number of matchings in G. A tree is called a nonconjugated tree if it contains no perfect matching. Recently, Ou [‘Maximal Hosoya index and extremal acyclic molecular graphs without perfect matching’, Appl. Math. Lett.19 (2006), 652–656] determined the unique element which is maximal with respect to Z(G) among the family of nonconjugated n-vertex trees in the case of even n. In this paper, we provide a counterexample to Ou’s results. Then we determine the unique maximal element with respect to E(G) as well as Z(G) among the family of nonconjugated n-vertex trees for the case when n is even. As corollaries, we determine the maximal element with respect to E(G) as well as Z(G) among the family of nonconjugated chemical trees on n vertices, when n is even.

scholarly journals On the harmonic index of bicyclic conjugated molecular graphs

Filomat ◽  
2014 ◽  
Vol 28 (2) ◽  
pp. 421-428 ◽  
Author(s):  
Yan Zhu ◽  
Renying Chang
Keyword(s):  
Lower Bound ◽  
Perfect Matching ◽  
Harmonic Index ◽  
Molecular Graphs ◽  
Degree Of A Vertex ◽  
Bicyclic Graphs ◽  
Sharp Lower Bound ◽  
Given Size Of Matching

The harmonic index H(G) of a graph G is defined as the sum of weights 2/ d(u)+d(v) of all edges uv of G, where d(u) denotes the degree of a vertex u in G. In this paper, we first present a sharp lower bound on the harmonic index of bicyclic conjugated molecular graphs (bicyclic graphs with perfect matching). Also a sharp lower bound on the harmonic index of bicyclic graphs is given in terms of the order and given size of matching.

scholarly journals The largest n - 1 Hosoya indices of unicyclic graphs

Filomat ◽  
2016 ◽  
Vol 30 (9) ◽  
pp. 2573-2581 ◽  
Author(s):  
Guihai Yu ◽  
Lihua Feng ◽  
Aleksandar Ilic
Keyword(s):  
Independent Sets ◽  
Hosoya Index ◽  
Unicyclic Graphs ◽  
Molecular Graphs ◽  
Appl Math

The Hosoya index Z(G) of a graph G is defined as the total number of edge independent sets of G. In this paper, we extend the research of [J. Ou, On extremal unicyclic molecular graphs with maximal Hosoya index, Discrete Appl. Math. 157 (2009) 391-397.] and [Y. Ye, X. Pan, H. Liu, Ordering unicyclic graphs with respect to Hosoya indices and Merrifield-Simmons indices, MATCH Commun. Math. Comput. Chem. 59 (2008) 191-202.] and order the largest n - 1 unicyclic graphs with respect to the Hosoya index.

Higher-Order and Mixed Discrete Derivatives such as a Novel Graph- Theoretical Invariant for Generating New Molecular Descriptors

2019 ◽  
Vol 19 (11) ◽  
pp. 944-956 ◽  
Author(s):  
Oscar Martínez-Santiago ◽  
Yovani Marrero-Ponce ◽  
Ricardo Vivas-Reyes ◽  
Mauricio E.O. Ugarriza ◽  
Elízabeth Hurtado-Rodríguez ◽  
...  
Keyword(s):  
Molecular Descriptors ◽  
3D Qsar ◽  
Higher Order ◽  
Molecular Structures ◽  
Qsar Modeling ◽  
Statistical Parameters ◽  
Molecular Graphs ◽  
New Family ◽  
Mixed Derivatives ◽  
Discrete Derivative

Background: Recently, some authors have defined new molecular descriptors (MDs) based on the use of the Graph Discrete Derivative, known as Graph Derivative Indices (GDI). This new approach about discrete derivatives over various elements from a graph takes as outset the formation of subgraphs. Previously, these definitions were extended into the chemical context (N-tuples) and interpreted in structural/physicalchemical terms as well as applied into the description of several endpoints, with good results. Objective: A generalization of GDIs using the definitions of Higher Order and Mixed Derivative for molecular graphs is proposed as a generalization of the previous works, allowing the generation of a new family of MDs. Methods: An extension of the previously defined GDIs is presented, and for this purpose, the concept of Higher Order Derivatives and Mixed Derivatives is introduced. These novel approaches to obtaining MDs based on the concepts of discrete derivatives (finite difference) of the molecular graphs use the elements of the hypermatrices conceived from 12 different ways (12 events) of fragmenting the molecular structures. The result of applying the higher order and mixed GDIs over any molecular structure allows finding Local Vertex Invariants (LOVIs) for atom-pairs, for atoms-pairs-pairs and so on. All new families of GDIs are implemented in a computational software denominated DIVATI (acronym for Discrete DeriVAtive Type Indices), a module of KeysFinder Framework in TOMOCOMD-CARDD system. Results: QSAR modeling of the biological activity (Log 1/K) of 31 steroids reveals that the GDIs obtained using the higher order and mixed GDIs approaches yield slightly higher performance compared to previously reported approaches based on the duplex, triplex and quadruplex matrix. In fact, the statistical parameters for models obtained with the higher-order and mixed GDI method are superior to those reported in the literature by using other 0-3D QSAR methods. Conclusion: It can be suggested that the higher-order and mixed GDIs, appear as a promissory tool in QSAR/QSPRs, similarity/dissimilarity analysis and virtual screening studies.

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