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Mathematical chemistry plays a vital role in investigating the metal-insulator transition Superlattice (GST-SL) of strongly correlated $ 3D $ 3 D electrons due to quantum confinement. The development of epitaxial GST-SL thin films with the design of heterogenous openings is of extraordinary interest due to their applications. The thin-film declaration and the construction of exceptionally arranged amalgam accumulates are crucial for phase transformation application in non-erratic retentiveness. Softening and crystalline elements of the multi-part GST composite have been explored. This paper determines some topological properties, such as degree-based topological descriptors and their entropy measures. More precisely, we analyzed the entropy and the heat of the formation of single crystals, monolayers, and various layers of Ge–Sb–Te. [ABSTRACT FROM AUTHOR]

Topological indices are very important because they are used in the study of QSAR (Quantitative Structure–Activity Relationships) and QSPR (Quantitative Structure–Property Relationships) which are mathematical models that show the properties among physicochemical, environmental, and biological activity of a chemical structure. The chemical structure of a molecular graph is used to find the topological indices, which are widely used in theoretical chemistry, environmental chemistry, toxicology, and many others for correlation analysis. Topological indices are numerical values that helps us in measuring the physical and chemical properties of any molecule. In this article, we have calculated some degree-based topological indices of two categories of Metal-Organic Frameworks (MOFs), named as, CoBHT (cobalt butylated hydroxytoluene) and FeTPyP (Iron tetrakis pyridyl porphyrin)-CO (MOFs), also their graphical results are compared at the end. [ABSTRACT FROM AUTHOR]

Photocatalysis mechanism has acquired an egregious amount of consideration for a wide spectrum of utilizations in the environmental and energy fields. The potential applications which are rigorously associated with environmental reclamation and the latest energy developments include water splitting, pollutant decomposition, and photocatalytic diminution of CO2. This study deals with the discussion of the crystal structure of the polyphenylene network for photocatalysis PPN [ m ] and the computation of some degree-based topological indices which are very beneficial for estimating the reactivity of the corresponding compounds. Particularly, we extend this computation to the analysis of the thermodynamic properties namely entropy and heat of formation which could be beneficial in the structure amendment PPN [ m ] for effective implementation. [ABSTRACT FROM AUTHOR]

Due to its metal-free and visible-light responsive nature, as well as attractive electrical band structure and excellent physicochemical stability, graphitic carbon nitride has become a new multidisciplinary research hot point. In the field of environmental remediation and energy applications, this interesting semiconductor conjugated polymer is regarded as a viable material for capturing clean and unlimited solar energy. We Used information entropy introduced by Shannon to measure the complexity of the underlying graph. Configuration entropy of glass-forming liquids or thermodynamic entropy of enzyme-substrate complexations are examples of thermodynamic entropy used in molecular dynamics investigations on complex chemical systems. In this article, we computed some degree-based entropies calculated from topological indices. The numerical and graphical depiction of computed results was combined with curve fitting between calculated information entropies and topological indices. The underlying framework is built on topological indices, which provide a full picture of potentially important features that could be beneficial in structural modification of (g- C 3 N 4 ) for certain applications. [ABSTRACT FROM AUTHOR]

In the era of 2019 the most dangerous disease that have affected more than 200 countries is Covid-19 (i.e. corona virus disease 2019) spread by the virus (i.e. novel coronavirus) which is transmitted from susceptible person to survivors in his surroundings. Such an epidemicity occurs first time in the world and number of cases are in excess of normal expectancy for the different areas that's why it is not easy to overcome this pandemic circumstances immediately. However, it is a challenge to develop anti-virus drugs for the suspected patients at global level. The scientists are interested in detailed experiments on Chloroquine (CQ) and Hydroxychloroquine (HCQ) as one of the unique substance used in the manufacturing for an anti virus drugs. For instance the Hydroxychloroquine conjugated molecular structure became an interesting chemical by the scientist. The significance of both substances can be examine by the number of publications which are leading us to introduce an effective treatment. In this paper, we are interested to discussed physcio-chemical properties of Hydroxychloroquine structure and computational work for the specific topological descriptors named as the F-co-index, first Zagreb co-index and first multiplicative Zagreb co-index, second Zagreb co-index and second multiplicative Zagreb co-index. [ABSTRACT FROM AUTHOR]

Topological coindices are topological indices that considers the non-contiguous sets of vertices. By utilizing graph basic investigation and deduction, we study the previously mentioned topological coindices of some synthetic atomic graphs that as often as possible show up in clinical, synthetic, and material designing, for example, Graphite Carbon Nitride G C 3 N 4 [ n ] and acquire the calculation formulae of the coindices of Graphite Carbon Nitride G C 3 N 4 [ n ]. Besides, we investigate the outcomes by MATLAB and acquire the relationship of the coindices which they portray the physcio-substance properties. [ABSTRACT FROM AUTHOR]

Graphite carbon nitride (g- C 3 N 4 ) is well recognized as among the most important products for photocatalytic processes, such as for CO2 elimination, water isolation, water purification and remediation of environment by the processing of organic contaminants, and also have remarkable characteristics includes outstanding properties of optical and good thermal and physiochemical efficiency with broad applications. The calculation of the topological index of a molecular structure empowers researchers to have a superior comprehension of the physical science and bio-organic attributes of the product. The algebraic polynomials play important role for computation of topological descriptor. In this paper, we have evaluated M-polynomial and NM-polynomial with graphical representations for the structure of graphite carbon nitride (g- C 3 N 4 ) and then we have computed some degrees based and neighborhood degrees sum based topological indices from the expression of these polynomials which commonly used to study the pharmaceutical properties of drugs. [ABSTRACT FROM AUTHOR]

In this paper, we discuss the degree based topological properties of the novel planar metal-organic networks TM – TCNB. Interestingly, the TM – TCNB systems are metallic in any event in one turn heading and show long-run ferromagnetic coupling on the off chance that for attractive structures, which speak to perfect applicants and a fascinating possibility of uncommon applications in spintronics. Chemical graph theory plays an important role in modeling and designing any chemical structure. The topological indices are the numerical invariants of a molecular graph and are very useful for predicting their physical properties. We have computed the degree based topological indices for this metal-organic networks TM – TCNB. [ABSTRACT FROM AUTHOR]

Graphite carbon nitride (g- C 3 N 4 ) is well recognized among the most important products for photocatalytic processes, such as for CO2 elimination, water isolation, water purification, and remediation of environment by the processing of organic contaminants, and also has remarkable characteristics including outstanding properties of optical and good thermal and physiochemical efficiency with broad applications. The calculation of the topological index of a molecular structure empowers researchers to have a superior comprehension of the physical science and bioorganic attributes of the product. Ev-degree and ve-degree are two novel degrees-based indices as of late defined in graph theory. Ev-degree- and ve-degree-based topological indices have been defined as corresponding to their relating partners. In this article, we have computed topological indices based on ev-degree and ve-degree for the graphite carbon nitride (g- C 3 N 4 ) molecular structure. [ABSTRACT FROM AUTHOR]

A molecular descriptor is a real valued number related to a molecular graph and is a structural invariant. Molecular Descriptors(Topological Indices) are the significant numerical quantities in the fields of chemical graph theory. Quantitative structure-property relationships (QSPR)and structure-activity relationships (SAR) of the polycyclic aromatic hydrocarbon compounds necessitate expressions for the molecular topological features of these compounds. Topological indices are vital devices for investigating chemical compounds to comprehend the fundamental topology of chemical structures. Ev-degree and ve-degree based topological indices are two novel degrees based indices as of late defined in graph theory. Ev-degree and ve-degree based molecular descriptor (topological indices) have been defined as corresponding to their relating partners. In this paper, we have computed topological indices based on ev-degree and ve-degree for the Polycyclic Aromatic Hydrocarbon (P A H n). [ABSTRACT FROM AUTHOR]

Graphite carbon nitride is well recognized among the most important products for photocatalytic processes, such as for CO2 elimination, water isolation, water purification, and remediation of environment by the processing of organic contaminants and also have remarkable characteristics including outstanding properties of optical and good thermal and physiochemical efficiency with broad applications. Topological indices are vital devices for investigating chemical compounds to comprehend the fundamental topology of chemical structures. Here, we consider the accompanying some well-known topological coindices namely the first and second Zagreb coindices, the first and second multiplicative Zagreb coindices, and the F-coindex. We computed the calculation formulae of the coindices for graphite carbon nitride GC 3 N 4 [ m , n ]. Besides, we investigate the outcomes by MATLAB and acquire the relationship of the coindices which they portray the physcio-substance properties. [ABSTRACT FROM AUTHOR]

Scientists are inventing new materials, for example, a carbon nanotube-based composite created by NASA that bends when a voltage is connected. A carbon nanotube-based material belong to a significant and an extensively investigated compounds in chemical science. It has been derived through engineering mechanism at the molecular scale. The most important of these new materials are carbon nanotubes. They have remarkable electronic properties and many other unique characteristics. Carbon nanosheets are 2-dimensional lattices of carbon nanotubes. To compute and study topological indices of nanostructures is a respected problem in nanotechnology. Topological indices are vital devices for investigating chemical compounds to comprehend the fundamental topology of chemical structures. Ev-degree and ve-degree based topological indices are two novel degrees based indices as of late defined in graph theory. Ev-degree and ve-degree based topological indices have been defined as corresponding to their relating partners. In this paper, we have computed topological indices based on ev-degree and ve-degree for the nanosheet T3[p,q] of H-Naphtalenic nanotube whose cylindrical layer has joinery of C4, C6 and C8 appear alternatively following a trivalent adornment. [ABSTRACT FROM AUTHOR]

A dendrimer is an artificially manufactured or synthesized molecule built up from the branched units called monomers. Dendrimers are among the most intricate chemical and fascinating structures and hyper-stretched macromolecules, with a correctly custom fitted engineering. Dendrimers have increased a wide scope of use in supra-molecular chemistry, especially in host-guest reactions and the self-assembly process. Their applications in biology, chemistry, science and nano-science are boundless. Quantitative structure-property and structure-activity relationships of the dendrimer compounds necessitate expressions for the molecular topological features of these compounds. Topological descriptors are the significant numerical quantities in the fields of chemical graph theory. Ev-degree and ve-degree based topological indices are two novel degrees based indices as of late defined in graph theory. Ev-degree and ve-degree based topological indices have been defined as corresponding to their relating partners. In this paper, we have computed topological indices based on ev-degree and ve-degree for the two families of Polycyclic Aromatic Nanostars Dendrimers compounds. [ABSTRACT FROM AUTHOR]

A nanostructure belong to a significant and an extensively investigated compounds in chemical science. It has been derived through engineering mechanism at the molecular scale. The most important of these new materials are carbon nanotubes. Carbon nanosheets are 2-dimensional lattices of carbon nanotubes. To compute and study topological indices of nanostructures are a respected problem in nanotechnology. Quantitative structure-property and structure-activity relationships of the carbon nanotubes compounds necessitate expressions for the molecular topological features of these compounds. Topological indices are vital devices for investigating chemical compounds to comprehend the fundamental topology of chemical structures. Ev-degree and ve-degree based topological indices are two novel degrees based indices as of late defined in chemical graph theory. In this paper, we have computed topological indices based on ev-degree and ve-degree for the two significant classes of carbon nanosheets composed by C4 and C8 denoted by T 1 C 4 C 8 (S) [ p , q ] and T 2 C 4 C 8 (R) [ p , q ]. [ABSTRACT FROM AUTHOR]

In chemical graph theory, a topological index is a numerical representation of a chemical structure while a topological descriptor correlates certain physico-chemical characteristics of underlying chemical compounds besides its numerical representation. Graph theory plays an important role in modeling and designing any chemical network. A large number of properties like physico-chemical properties, thermodynamic properties, chemical activity and biological activity are determined by the chemical applications of graph theory. These properties can be characterized by certain graph invariants referred to as topological indices. In this paper, we discuss the titania nanotube TNT 3 [ m , n ] , titania nanotube TNT 6 [ m , n ] , and computed exact results for degree based topological indices. [ABSTRACT FROM AUTHOR]

The readily accessible and inexpensive dialkyl H-phosphonates are important building blocks for organic synthesis. This review specifically covers our recent work on the application of H-phosphonates as reactants for C–P bond formation, and as promoters for quinoline N-oxides to synthesize 2-functionalized quinolines. [ABSTRACT FROM AUTHOR]

Owing to their distinguished properties, titanium difluoride (TiF2) and the crystallographic structure of Cu2O have attracted a great deal of attention in the field of quantitative structure–property relationships (QSPRs) in recent years. A topological index of a diagram (G) is a numerical quantity identified with G which portrays the sub-atomic chart G. In 1972, Gutman and Trinajstić resented the first and second Zagreb topological files of atomic diagrams. In this paper, we determine a hyper-Zagreb list, a first multiple Zagreb file, a second different Zagreb record, and Zagreb polynomials for titanium difluoride (TiF2) and the crystallographic structure of Cu2O. [ABSTRACT FROM AUTHOR]

Topological indices are numbers related to sub-atomic graphs to allow quantitative structure-movement/property/danger connections. These topological indices correspond to some specific physico-concoction properties such as breaking point, security, strain vitality of chemical compounds. The idea of topological indices were set up in compound graph hypothesis in view of vertex degrees. These indices are valuable in the investigation of mitigating exercises of specific Nanotubes and compound systems. In this paper, we discuss Zagreb types of indices and Zagreb polynomials for a few Nanotubes covered by cycles. [ABSTRACT FROM AUTHOR]

The Kirchhoff index, global mean-first passage time, average path length and number of spanning trees are of great importance in the field of networking. The “Kirchhoff index” is known as a structure descriptor index. The “global mean-first passage time” is known as a measure for nodes that are quickly reachable from the whole network. The “average path length” is a measure of the efficiency of information or mass transport on a network, and the “number of spanning trees” is used to minimize the cost of power networks, wiring connections, etc. In this paper, we have selected a complex network based on a categorical product and have used the spectrum approach to find the Kirchhoff index, global mean-first passage time, average path length and number of spanning trees. We find the expressions for the product and sum of reciprocals of all nonzero eigenvalues of a categorical product network with the help of the eigenvalues of the path and cycles. [ABSTRACT FROM AUTHOR]