Topological Characterization of the Full <i>k</i>-Subdivision of a Family of Partial Cubes and Their Applications to <i>α</i>-Types of Novel Graphyne and Graphdiyne Materials

Arockiaraj, Micheal; Klavžar, Sandi; Mushtaq, Shagufa; Balasubramanian, K.

doi:10.1080/10406638.2019.1703766

Cited by 13 publications

(4 citation statements)

References 52 publications

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“…One of the most common in silico approaches for the risk assessment of NMs is the development of QSAR-type models, that quantitatively correlate the bioactivity and toxicity of NMs with descriptors encoding their structural characteristics. [170] For the classic QSAR approach, there are several methods for the calculation of theoretical-structural descriptors for GBMs including the valency-based topological indices of chemical networks proposed by Hayat et al (2018), [178] the distance-based topological descriptors presented by Arockiaraj et al (2019), [179] or other properties such as diffusion inside the GBM calculated by rates as proposed by Kolokathis et al (2019). [180] Based on the QSAR approaches, different ML approaches have been developed that make use, apart from the classic molecular descriptors, of other nano-related properties (e.g., physicochemical characterization data, quantum-mechanical descriptors, energy data calculated by MD simulations, omics data etc.)…”

Section: Qsar-type Methodologiesmentioning

confidence: 99%

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Surface Functionalization of Graphene‐Based Materials: Biological Behavior, Toxicology, and Safe‐By‐Design Aspects

et al. 2021

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drug delivery, bioimaging probes, antibacterial agents, and tissue engineering. [2] The advantage of GBMs over other nanomaterials (NMs) in biomedical application is their high specific surface area which allows high density functionalization and drug loading on both sides of the planar structure. [3] The π-conjugated system offers high capacity for GBMs to interact with various organic compounds with aromatic structures through π-π stacking during fabrication of graphene composites or for immobilization of biomolecules such as nucleic acids, peptides, antibodies, or other therapeutic substances. [4] The same properties may also raise concerns regarding the potential risk that GBMs may cause to human health through binding of key signaling molecules for example. GBMs may interact with biomolecules, changing the structure of protein or DNA or induce oxidative damage, and so on. [5] Therefore, prior to the widespread use of GBMs, it is imperative to evaluate their potential risk to environmental and human health and to establish a proactive approach for the safe design of these materials.In a recent review article, Fadeel et al. comprehensively examined the literature on the effects of GBMs on human health and the environment and gave an overview of the state-of-the-art of safety assessment of GBMs, highlighting the importance of The increasing exploitation of graphene-based materials (GBMs) is driven by their unique properties and structures, which ignite the imagination of scientists and engineers. At the same time, the very properties that make them so useful for applications lead to growing concerns regarding their potential impacts on human health and the environment. Since GBMs are inert to reaction, various attempts of surface functionalization are made to make them reactive. Herein, surface functionalization of GBMs, including those intentionally designed for specific applications, as well as those unintentionally acquired (e.g., protein corona formation) from the environment and biota, are reviewed through the lenses of nanotoxicity and design of safe materials (safe-by-design). Uptake and toxicity of functionalized GBMs and the underlying mechanisms are discussed and linked with the surface functionalization. Computational tools that can predict the interaction of GBMs behavior with their toxicity are discussed. A concise framing of current knowledge and key features of GBMs to be controlled for safe and sustainable applications are provided for the community.

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Section: Qsar-type Methodologiesmentioning

confidence: 99%

“…(2018), [ 178 ] the distance‐based topological descriptors presented by Arockiaraj et al. (2019), [ 179 ] or other properties such as diffusion inside the GBM calculated by rates as proposed by Kolokathis et al (2019). [ 180 ]…”

Section: Computational Approaches For Sbd Of Gbmsmentioning

confidence: 99%

Surface Functionalization of Graphene‐Based Materials: Biological Behavior, Toxicology, and Safe‐By‐Design Aspects

et al. 2021

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“…Using this type of

T C N

compound with Iron and cobalt the dual‐electrochromic device is formed by placing complex nanosheets on either side of a pair of transparent indium tin oxide (ITO) electrodes [20]. Various topological indices pertaining to the graphene nanosheet structures have been studied from some of the recent literature of chemical graph theory [18,19]. However, the topological descriptors for the TC graphene structure have not been explored, and it would be important to conduct a research investigation of the topological indices of this different network in order to compare and contrast the complexity of this structure due to its important applications.…”

Section: Introductionmentioning

confidence: 99%

On computation of degree based entropy measures for terpyridine complex nanosheet

Renai,

Roy

2023

Int J of Quantum Chemistry

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On comparing the various approaches in determining entropy measures, Shannon's strategy plays a significant role in computing information entropy, as it involves the analysis and quantification of the data's information transmission and complexity in diverse fields of science. By considering the essentiality of information‐theoretic entropy and its future implications for physicochemical and biological aspects, this manuscript focuses on investigating a standard variant of Shannon's approach for computing entropy measures using certain degree‐based topological indices for a particular Terpyridine Complex () structure namely, Terpyridine Complex Nanosheet (). In addition, from the computational analysis of entropy measures, compared to other entropies, the entropies measured using Zagreb and hyper‐Zagreb indices exhibit a higher level of significance, which has potential applications in QSPR and QSAR analysis.

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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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Topological Characterization of the Full k-Subdivision of a Family of Partial Cubes and Their Applications to α-Types of Novel Graphyne and Graphdiyne Materials

Cited by 13 publications

References 52 publications

Surface Functionalization of Graphene‐Based Materials: Biological Behavior, Toxicology, and Safe‐By‐Design Aspects

Surface Functionalization of Graphene‐Based Materials: Biological Behavior, Toxicology, and Safe‐By‐Design Aspects

On computation of degree based entropy measures for terpyridine complex nanosheet

Topological and Spectral Properties of Wavy Zigzag Nanoribbons

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