Relativistic distance-based topological descriptors of Linde type A zeolites and their doped structures with very heavy elements

Arockiaraj, Micheal; Clement, Joseph; Paul, Daniel; Balasubramanian, K.

doi:10.1080/00268976.2020.1798529

Cited by 37 publications

(14 citation statements)

References 52 publications

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“…The relation Θ is also transitive, hence an equivalence relation if molecular graph G is a partial cube [53]. Let K be a partial cube with its Θ-classes F (K) = {F 1 , F 2 , ..., F r }.…”

Section: Molecular Descriptorsmentioning

confidence: 99%

Topological Properties and Entropy Calculations of Aluminophosphates

Vijay¹,

Santiago²,

Bheeter³

et al. 2023

Preprint

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Topological indices are invariant numerical fields of a graph that give facts about the structure of graphs and are found to be very helpful in predicting the physical properties of aluminophosphates. The characteristics of the aluminophosphates are similar to those of zeolites. Two examples of current applications are natural gas dehydration and humidity sensor. New frameworks are being synthesised by researchers in chemistry and materials science. There are many layers and holes in these substances. In this study, Vertex version of distance-based topological indices, the entropy of topological indices and their numerical analysis are explained.

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“…The relation Θ is also transitive, hence an equivalence relation if molecular graph G is a partial cube [53]. Let K be a partial cube with its Θ-classes F (K) = {F 1 , F 2 , ..., F r }.…”

Section: Molecular Descriptorsmentioning

confidence: 99%

Topological Properties and Entropy Calculations of Aluminophosphates

Vijay¹,

Santiago²,

Bheeter³

et al. 2023

Preprint

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“…The recent update in the computational techniques of the Schultz and Gutman indices can be found in [16,17] and implemented with relativistic parameters in [18,19].…”

Section: Introductionmentioning

confidence: 99%

Chromatic Schultz and Gutman Polynomials of Jahangir Graphs $J_{2, m}$ and
Shaheen
¹
,
Mahfud
²
,
Alhawat
³

2023
Journal of Applied Mathematics

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Topological polynomial and indices based on the distance between the vertices of a connected graph are widely used in the chemistry to establish relation between the structure and the properties of molecules. In a similar way, chromatic versions of certain topological indices and the related polynomial have also been discussed in the recent literature. In this paper, we present the chromatic Schultz and Gutman polynomials and the expanded form of the Hosoya polynomial and chromatic Schultz and Gutman polynomials, and then we derive these polynomials for special cases of Jahangir graphs.

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“…As these topological descriptors are invariant to labelings, they play a vital role in the quantitative analysis of structural activity, property, and toxicity relationships (QSAR/QSPR/QSTR) [54]. A wide range of topological descriptors have been developed to date for the characterization of chemical structures and nanomaterials [43,[55][56][57][58][59][60][61][62][63][64][65]. In this paper, we compute two different classes of topological descriptors for wave-like graphene-based nanoribbons.…”

Section: Introductionmentioning

confidence: 99%

Topological and Spectral Properties of Wavy Zigzag Nanoribbons

Arockiaraj¹,

Fiona²,

Kavitha³

et al. 2022

Molecules

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Low-dimensional graphene-based nanomaterials are interesting due to their cutting-edge electronic and magnetic properties. Their large surface area, strong mechanical resistance, and electronic properties have enabled potential pharmaceutical and opto-electronic applications. Graphene nanoribbons (GNRs) are graphene strips of nanometer size possessing zigzag and armchair edge geometries with tunable widths. Despite the recent developments in the characterization, design and synthesis of GNRs, the study of electronic, magnetic and topological properties, GNRs continue to pose a challenge owing to their multidimensionality. In this study, we obtain the topological and electronic properties of a series of wave-like nanoribbons comprising nanographene units with zigzag-shaped edges. The edge partition techniques based on the convex components are employed to compute the mathematical formulae of molecular descriptors for the wave-like zigzag GNRs. We have also obtained the spectral and energetic properties including HOMO-LUMO gaps, bond delocalization energies, resonance energies, 13C NMR and ESR patterns for the GNRs. All of these computations reveal zero to very low HOMO-LUMO gaps that make these nanoribbons potential candidates for topological spintronics.

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Relativistic distance-based topological descriptors of Linde type A zeolites and their doped structures with very heavy elements

Cited by 37 publications

References 52 publications

Topological Properties and Entropy Calculations of Aluminophosphates

Topological Properties and Entropy Calculations of Aluminophosphates

Chromatic Schultz and Gutman Polynomials of Jahangir Graphs $J_{2, m}$ and
Shaheen
¹
,
Mahfud
²
,
Alhawat
³

2023
Journal of Applied Mathematics

Topological and Spectral Properties of Wavy Zigzag Nanoribbons

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Relativistic distance-based topological descriptors of Linde type A zeolites and their doped structures with very heavy elements

Cited by 37 publications

References 52 publications

Topological Properties and Entropy Calculations of Aluminophosphates

Topological Properties and Entropy Calculations of Aluminophosphates

Chromatic Schultz and Gutman Polynomials of Jahangir Graphs J 2 , m and

Topological and Spectral Properties of Wavy Zigzag Nanoribbons

Contact Info

Product

Resources

About

Chromatic Schultz and Gutman Polynomials of Jahangir Graphs $J_{2, m}$ and
Shaheen
¹
,
Mahfud
²
,
Alhawat
³

2023
Journal of Applied Mathematics