Mostar indices of carbon nanostructures and circumscribed donut benzenoid systems

Arockiaraj, Micheal; Clement, Joseph; Tratnik, Niko

doi:10.1002/qua.26043

Cited by 78 publications

(67 citation statements)

References 18 publications

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“…The formulae of several topological indices ( TI ) of a strength‐weighted graph G sw that are analyzed in this study are tabulated in Table 1, where TI ( G sw ) = TI ( G ) if w v = 1, s v = 0, w e = 1, and s e = 1. The computational techniques for evaluating these indices continues to be an interesting topic of research [ 23–25,31 ] because it facilitates the topological characterization without actually calculating the numerical parameters of the graph. The cut method is a classical computational procedure [ 31 ] employed to investigate topological indices and is being continuously revamped based on the kind of graphs.…”

Section: Mathematical Preliminariesmentioning

confidence: 99%

“…The cut method is a classical computational procedure [ 31 ] employed to investigate topological indices and is being continuously revamped based on the kind of graphs. [ 23,25–27 ] In this method, the key role is played by the Djokovic ′ ‐Winkler relation Θ, cf. Klavžar and Nadjafi‐Arani [ 31 ] This relation is defined on the edge set of a given graph G , where edges e = uv and f = ab of G are in relation Θ if d G ( v , b ) + d G ( u , a ) ≠ d G ( u , b ) + d G ( v , a ).…”

Section: Mathematical Preliminariesmentioning

confidence: 99%

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Relativistic structural characterization of molybdenum and tungsten disulfide materials

Arockiaraj

Klavžar

Kavitha

et al. 2020

Int J of Quantum Chemistry

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The advent of two‐dimensional transition metal dichalcogenides has triggered an interest in exploring a new class of high‐performance materials with intriguing physicochemical attributes. Molybdenum and tungsten disulfides have attracted significant attention due to surface excitons and trions and the large spin‐orbit effects of these compounds. Moreover, WS2is especially intriguing due to large relativistic effects, which result in bound excitons at the edge and biexciton formation in the bilayers. Hence, we present a relativistic topological model for the characterization of these two types of metal disulfides. We have employed relativistically weighted graph‐theoretical methods for obtaining structural descriptors of these compounds through the inclusion of different shapes on the boundaries and employing the topological cut techniques.

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Section: Mathematical Preliminariesmentioning

confidence: 99%

Section: Mathematical Preliminariesmentioning

confidence: 99%

Relativistic structural characterization of molybdenum and tungsten disulfide materials

Arockiaraj

Klavžar

Kavitha

et al. 2020

Int J of Quantum Chemistry

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“…Arockiaraj et al proposed the accurate values of the Mostar index for the family of carbon nanocone and coronoid structures in ref. [18]. Arockiaraj et al [ 19 ] calculated the weighted Mostar indices of molecular peripheral shapes with applications in graphene, graphyne, and graphdiyne nanoribbons.…”

Section: Introductionmentioning

confidence: 99%

“…The edge version of the Mostar index was introduced by Arockiaraj et al [ 18 ] as follows:

{Mo}_{e} ((), {scriptY}_{l}) = \sum_{e = y_{l} y_{l}^{'} \in normalε ((), {scriptY}_{l})} (|||, m_{{normaly}_{l}} (()|, e, {scriptY}_{l}) - m_{{normaly}_{l}} false(e, Y_{l} false)) .

where

m_{{normaly}_{l}} (()|, e, {scriptY}_{l})

is the cardinality of edges closer to y l than

y_{l}^{'}

, and

m_{{normaly}_{l}^{'}} (()|, e, {scriptY}_{l})

is the cardinality of edges closer to

y_{l}^{'}

than y l . The term irregularity of a graph

Y_{l}

was put forward by Albertson.…”

Section: Introductionmentioning

confidence: 99%

Edge Mostar index of chemical structures and nanostructures using graph operations

Imran

Akhter

Iqbal

2020

Int J of Quantum Chemistry

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Recently, a new bond‐additive molecular topological descriptor, named the Mostar index, has been put forward as a measure of peripherality in chemical graphs and networks. In this article, we determine the edge versions of the Mostar index of a corona product, Cartesian product, join, Indu‐Bala product, and subdivision vertex‐edge join of graphs and implement these outcomes to find the edge Mostar index of several classes of chemical graphs and nanostructures.

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“…Recently, the other versions of Mostar index named as edge-Mostar and total-Mostar indices were introduced by Arockiaraj et al [25]. These indices are described for S as follows:…”

Section: Introductionmentioning

confidence: 99%

The Topological Aspects of Phthalocyanines and Porphyrins Dendrimers

et al. 2020

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Graph theory provides powerful and efficient tools for the topological characterization of the underline structure. Any problem that contains a graph structure can be analysed and determined by using a graph-theoretical method which in turn extend the scope of applications in different fields of engineering and science. In particular, chemical graph theory addresses the characterization of the underlying topology by offering excellent descriptors that are associated with the structural, and they have the talent to correspond with the observed properties. It is usually brought into service to achieve the quantitative characterization of material structures, thereby empowering the study of quantitative structure toxicity (QSTR), property (QSPR) and activity (QSAR) relationships of the molecular structures.ÂȃIn this paper, the different versions of Szeged, Padmakar-Iven (PI) and Mostar indices for the molecular graphs of two types of dendrimers having phthalocyanines and porphyrins as their cores are illustrated through the numerical way.

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Mostar indices of carbon nanostructures and circumscribed donut benzenoid systems

Cited by 78 publications

References 18 publications

Relativistic structural characterization of molybdenum and tungsten disulfide materials

Relativistic structural characterization of molybdenum and tungsten disulfide materials

Edge Mostar index of chemical structures and nanostructures using graph operations

The Topological Aspects of Phthalocyanines and Porphyrins Dendrimers

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