**Volume 6 (2024)**

**Volume 5 (2023)**

**Volume 4 (2022)**

**Volume 3 (2021)**

**Volume 2 (2020)**

**Volume 1 (2019)**

#### Main Subjects = Theoretical chemistry

##### Calculating the topological indices of Starphene graph via M-polynomial approach

*Volume 3, Issue 10 , October 2021, , Pages 656-664*

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**Abstract **

Chemical graph theory is related to the structure of different chemical compounds. A chemical graph represents the molecule of the substance. Chemical graph theory provides the connection ...
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##### Topological analysis of zigzag-edge coronoid graph by using M-polynomial

*Volume 3, Issue 9 , September 2021, , Pages 590-597*

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**Abstract **

The chemical graph theory is interrelated with the chemical structure of different compounds. This graph represents the molecule of the sub-stance. A chemical graph is rehabilitated ...
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##### Domination topological properties of carbidopa-levodopa used for treatment Parkinson’s disease by using φp-polynomial

*Volume 3, Issue 9 , September 2021, , Pages 614-621*

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**Abstract **

In medical science, pharmacology, chemical, pharmaceutical properties of molecular structure are essential for drug preparation and design. These properties can be studied by using ...
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##### Degree-based entropy of molecular structure of HAC5C7[P,Q]

*Volume 3, Issue 5 , May 2021, , Pages 291-295*

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**Abstract **

This study aimed at using the calculated values of topological indices, degree weighted entropy of graph, the entropy measures are calculated viz., symmetric division index, inverse ...
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##### Topological indices of the system of generalized prisms via M-Polynomial approach

*Volume 3, Issue 5 , May 2021, , Pages 296-300*

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**Abstract **

The characteristics of various networks can be distinguished with the help of topological indices. The purpose of this paper is to study the generalized prism network, which is very ...
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##### The computational screening of structural, electronic, and optical properties for SiC, Si0.94Sn0.06C, and Si0.88Sn0.12C lead-free photovoltaic inverters using DFT functional of first principle approach

*Volume 3, Issue 5 , May 2021, , Pages 327-338*

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**Abstract **

The structural, electronic,and optical nature for SiC, Si0.94Sn0.06C, and Si0.88Sn0.12C lead-free photovoltaic inverters have been examined in this work for the first time using DFT ...
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##### Domination topological properties of some chemical structures using φp-polynomial approach

*Volume 3, Issue 4 , April 2021, , Pages 210-218*

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**Abstract **

φp -Polynomial is one way to represent a graph algebraically, and it has a major role in theoretical chemistry. It is used in the calculation of the exact values of many topological ...
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##### On the ψk-polynomial of graph

*Volume 3, Issue 4 , April 2021, , Pages 219-226*

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**Abstract **

In this paper, for every k-degree distance we define ψk-Polynomial of a connected graph G=(V,E) as where ψk(i,j) is the number of edges uv in G such that {dk(v), dk(u)}={i,j} ...
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##### On the ABC and GA indices of the corona products of some graphs

*Volume 3, Issue 4 , April 2021, , Pages 257-263*

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**Abstract **

In this research, we derived the formulae for the atom-bond connectivity (ABC) index and the geometric-arithmetic (GA) index of several corona products of graphs made by composing the ...
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##### Degree based topological indices of tadpole graph via M-polynomial

*Volume 3, Issue 3 , March 2021, , Pages 146-153*

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**Abstract **

Chemical graph theory has an important impact on the development of the chemical sciences. A chemical graph is a graph that is produced from some molecular structure by applying some ...
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##### Nanocarbon-assisted biosensor for diagnosis of exhaled biomarkers of lung cancer: DFT approach

*Volume 3, Issue 3 , March 2021, , Pages 154-161*

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**Abstract **

Density functional theory (DFT) calculations were performed to investigate a nanocarbon-assisted biosensor for diagnosis of exhaled biomarkers of lung cancer. To this aim, an oxidized ...
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##### Theoretical study of benzene ring embedded in P-type surface in 2d network using some new degree based topological indices via M-polynomial

*Volume 3, Issue 3 , March 2021, , Pages 180-186*

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**Abstract **

Algebraic polynomials play an important role in theoretical chemistry because these can reflect the properties of the chemical compound. M-polynomial is also an algebraic polynomial ...
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##### In silico investigation of nanocarbon biosensors for diagnosis of COVID-19

*Volume 3, Issue 2 , February 2021, , Pages 95-102*

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**Abstract **

In this work, advantages of applications of nanocarbon materials were investigated for diagnosis purpose of coronavirus disease 2019 (COVID-19). To do so, interactions of four representative ...
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##### Computing M-polynomial and topological indices of TUHRC4 molecular graph

*Volume 3, Issue 2 , February 2021, , Pages 103-109*

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**Abstract **

Chemical graph theory has an important role in the development of chemical sciences. A graph is produced from certain molecular structure by means of applying several graphical operations. ...
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##### Weighted entropies of HAC5C7[p;q] nanotube

*Volume 3, Issue 1 , January 2021, , Pages 1-5*

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**Abstract **

The aim of this article was to compute weighted entropy of some well-known nanostructure HAC5C7[p;q]. We applied probability density function to formulate entropy by taking different ...
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##### Weighted entropies of Tuc5c8[P;Q] nanotube with the degree based topological indices as weights

*Volume 3, Issue 1 , January 2021, , Pages 14-18*

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**Abstract **

The entropy of a graph is a function depending both on the graph itself and on a probability distribution on its vertex set. This graph function originated in the problem of source ...
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##### Single crystal X-Ray structure and DFT-D3 studies on 2-amino-4-(2,4-dichlorophenyl)-6-phenylnicotinonitrile

*Volume 3, Issue 1 , January 2021, , Pages 35-44*

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**Abstract **

The crystal structure of 2-amino-4-(2,4-dichlorophenyl)-6 phenylnicotinonitrile (ADPN) was determined by single crystal X-ray diffraction. The crystal structure showed two independent ...
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##### M-polynomial and degree-based topological indices and line graph of hex board graph

*Volume 2, Issue 12 , December 2020, , Pages 1156-1163*

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**Abstract **

A topological index (TI) is a positive real number associated with the graph of molecule and remains invariant up to graph isomorphism. Until now, several TIs are defined and there ...
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##### The first and second Zagreb polynomial and the forgotten polynomial of Cm×Cn

*Volume 2, Issue 12 , December 2020, , Pages 1183-1187*

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**Abstract **

In this paper, the 1st and 2nd Zagreb polynomials and the forgotten polynomial of Cm×Cn were computed. Some degree-based topological indices such as 1st and 2nd multiple Zagreb ...
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##### Leap indices and their polynomials of the derived graph of the subdivision of certain polyphenyls

*Volume 2, Issue 12 , December 2020, , Pages 1195-1201*

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**Abstract **

Topological indices are real (numerical) values which are associated with chemical compositions to correlate with chemical structure with different physical properties, chemical and ...
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##### Reciprocal Atom-bond connectivity and Fourth Atom-bond connectivity indices for Polyphenylene structure of molecules

*Volume 2, Issue 12 , December 2020, , Pages 1202-1209*

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**Abstract **

Polyphenylene is a class of polycyclic aromatic compounds that has varied applications in biochemistry and biology. A numerical measure that defines the characteristics of a chemical ...
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##### Degree-based topological descriptors of Star of David and Hexagonal Cage networks

*Volume 2, Issue 11 , November 2020, , Pages 1093-1100*

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**Abstract **

Topological indices are numerical parameters of a graph that characterize its molecular topology. In theoretical chemistry, the numerical parameters which are used to depict the molecular ...
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##### New degree-based topological descriptors via m-polynomial of boron α-nanotube

*Volume 2, Issue 11 , November 2020, , Pages 1117-1125*

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**Abstract **

The study of molecular structure having size less than 100 nm is called nanotechnology. Nano-materials have vast applications in different fields. Boron α-nanotube is very famous ...
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##### Multiplicative degree-based topological indices and line graph of hex board graph

*Volume 2, Issue 11 , November 2020, , Pages 1137-1145*

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**Abstract **

Mathematical chemistry is the area of research in mathematics, in which problems of chemistry are solved by utilizing techniques of mathematics. In mathematical chemistry, a number ...
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##### On leap eccentric connectivity index of thorny graphs

*Volume 2, Issue 10 , October 2020, , Pages 1033-1039*