Molecular temperature descriptors as a novel approach for QSPR analysis of Borophene nanosheets.

Borophene nanosheets appear in various sizes and shapes, ranging from simple planar structures to complicated polyhedral formations. Due to their unique chemical, optical, and electrical properties, Borophene nanosheets are theoretically and practically attractive and because of their high thermal conductivity, boron nanosheets are suitable for efficient heat transmission applications. In this paper, temperature indices of borophene nanosheets are computed and these indices are employed in QSPR analysis of attributes like Young's modulus, Shear modulus, and Poisson's ratio of borophene nanosheets and borophene ß12 sheets. The regression model for the F-Temperature index is discovered to be the best fit for shear modulus, the reciprocal product connectivity temperature index is discovered to be fit for Poisson's ratio and the second hyper temperature index is discovered to be fit for Young's modulus based on the correlation coefficient.

Entropy Related to K-Banhatti Indices via Valency Based on the Presence of C6H6 in Various Molecules.

Entropy is a measure of a system's molecular disorder or unpredictability since work is produced by organized molecular motion. Shannon's entropy metric is applied to represent a random graph's variability. Entropy is a thermodynamic function in physics that, based on the variety of possible configurations for molecules to take, describes the randomness and disorder of molecules in a given system or process. Numerous issues in the fields of mathematics, biology, chemical graph theory, organic and inorganic chemistry, and other disciplines are resolved using distance-based entropy. These applications cover quantifying molecules' chemical and electrical structures, signal processing, structural investigations on crystals, and molecular ensembles. In this paper, we look at K-Banhatti entropies using K-Banhatti indices for C6H6 embedded in different chemical networks. Our goal is to investigate the valency-based molecular invariants and K-Banhatti entropies for three chemical networks: the circumnaphthalene (CNBn), the honeycomb (HBn), and the pyrene (PYn). In order to reach conclusions, we apply the method of atom-bond partitioning based on valences, which is an application of spectral graph theory. We obtain the precise values of the first K-Banhatti entropy, the second K-Banhatti entropy, the first hyper K-Banhatti entropy, and the second hyper K-Banhatti entropy for the three chemical networks in the main results and conclusion.

Connecting SiO4 in Silicate and Silicate Chain Networks to Compute Kulli Temperature Indices.

A topological index is a numerical parameter that is derived mathematically from a graph structure. In chemical graph theory, these indices are used to quantify the chemical properties of chemical compounds. We compute the first and second temperature, hyper temperature indices, the sum connectivity temperature index, the product connectivity temperature index, the reciprocal product connectivity temperature index and the F temperature index of a molecular graph silicate network and silicate chain network. Furthermore, a QSPR study of the key topological indices is provided, and it is demonstrated that these topological indices are substantially linked with the physicochemical features of COVID-19 medicines. This theoretical method to find the temperature indices may help chemists and others in the pharmaceutical industry forecast the properties of silicate networks and silicate chain networks before trying.

A Paradigmatic Approach to Find the Valency-Based K-Banhatti and Redefined Zagreb Entropy for Niobium Oxide and a Metal-Organic Framework.

Entropy is a thermodynamic function in chemistry that reflects the randomness and disorder of molecules in a particular system or process based on the number of alternative configurations accessible to them. Distance-based entropy is used to solve a variety of difficulties in biology, chemical graph theory, organic and inorganic chemistry, and other fields. In this article, the characterization of the crystal structure of niobium oxide and a metal-organic framework is investigated. We also use the information function to compute entropies by building these structures with degree-based indices including the K-Banhatti indices, the first redefined Zagreb index, the second redefined Zagreb index, the third redefined Zagreb index, and the atom-bond sum connectivity index.

Some Novel Results Involving Prototypical Computation of Zagreb Polynomials and Indices for SiO4 Embedded in a Chain of Silicates.

A topological index as a graph parameter was obtained mathematically from the graph's topological structure. These indices are useful for measuring the various chemical characteristics of chemical compounds in the chemical graph theory. The number of atoms that surround an atom in the molecular structure of a chemical compound determines its valency. A significant number of valency-based molecular invariants have been proposed, which connect various physicochemical aspects of chemical compounds, such as vapour pressure, stability, elastic energy, and numerous others. Molecules are linked with numerical values in a molecular network, and topological indices are a term for these values. In theoretical chemistry, topological indices are frequently used to simulate the physicochemical characteristics of chemical molecules. Zagreb indices are commonly employed by mathematicians to determine the strain energy, melting point, boiling temperature, distortion, and stability of a chemical compound. The purpose of this study is to look at valency-based molecular invariants for SiO4 embedded in a silicate chain under various conditions. To obtain the outcomes, the approach of atom-bond partitioning according to atom valences was applied by using the application of spectral graph theory, and we obtained different tables of atom-bond partitions of SiO4. We obtained exact values of valency-based molecular invariants, notably the first Zagreb, the second Zagreb, the hyper-Zagreb, the modified Zagreb, the enhanced Zagreb, and the redefined Zagreb (first, second, and third). We also provide a graphical depiction of the results that explains the reliance of topological indices on the specified polynomial structure parameters.

On eccentricity-based entropy measures for dendrimers.

The eccentricity-based entropy inspired by Shannon's entropy approach is the information-theoretic quantity to figure out the structural information of complex networks. The investigation for advance biomedical utilization of dendrimers has improved the synthesis of radical based molecules. Categorically, attaining radical dendrimers has initiated their use in different fields such as anti-tumor agents and as magnetic resonance imaging. The use of radical dendrimers has increased the possibility of establishing new kinds of devices based on para-magnetic axioms of organic radicals. In this article, we discussed dendrimer based on cyclotriphosphazene ( N 3 P 3 ) which has balanced edge groups and these are examined by EPR temperature spectrum. Firstly, we computed eccentricity-based indices and then we computed eccentricity based entropies by developing an acquaintance between these indices and their entropies. Moreover we presented our computed result numerically and graphically which leads to good importance of our contribution.

Molecular Topological Properties of Alkylating Agents Based Anticancer Drug Candidates Via Some Ve-degree Topological Indices.

BACKGROUND: Reckoning molecular topological indices of drug structures gives the data about the underlying topology of these drug structures. Novel anticancer drugs have been leading by researchers to produce ideal drugs. MATERIALS AND METHODS: Pharmacological properties of these new drug agents explored by utilizing simulation strategies. Topological indices additionally have been utilized to research pharmacological properties of some drug structures. Novel alkylating agents based anticancer drug candidates and ve-degree molecular topological indices have been introduced recently. RESULTS AND CONCLUSION: In this study we calculate ve-degree atom-bond connectivity, harmonic, geometric-arithmetic and sum-connectivity molecular topological indices for the newly defined alkylating agents based dual-target anticancer drug candidates.

On Ev-Degree and Ve-Degree Topological Properties of Tickysim Spiking Neural Network.

Topological indices are indispensable tools for analyzing networks to understand the underlying topology of these networks. Spiking neural network architecture (SpiNNaker or TSNN) is a million-core calculating engine which aims at simulating the behavior of aggregates of up to a billion neurons in real time. Tickysim is a timing-based simulator of the interchip interconnection network of the SpiNNaker architecture. Tickysim spiking neural network is considered to be highly symmetrical network classes. Classical degree-based topological properties of Tickysim spiking neural network have been recently determined. Ev-degree and ve-degree concepts are two novel degrees recently defined in graph theory. Ev-degree and ve-degree topological indices have been defined as parallel to their corresponding counterparts. In this study, we investigate the ev-degree and ve-degree topological properties of Tickysim spiking neural network. These calculations give the information about the underlying topology of Tickysim spiking neural network.