**Volume 4 (2022)**

**Volume 3 (2021)**

**Volume 2 (2020)**

**Volume 1 (2019)**

# Main Subjects = Computational Chemistry
Number of Articles: 17

##### 1. Single crystal X-ray structure analysis and DFT studies of 3-hydroxyl-1,7,7-trimethyl-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]bicycle [2.2.1]heptan-2-one

*Volume 4, Issue 8 , August 2022, , Pages 759-767*

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**Abstract **

Single crystal X-ray structure analyses of 3-Hydroxyl-1,7,7-trimethyl-3-[5-(4-methyl phenyl)-1,3,4-oxadiazol-2-yl]bicycle [2.2.1] heptan-2-one was performed. In addition, the computational ...
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##### 2. Honey and royal jelly natural products as possible antiviral nominations to combat SARS-CoV-2 main protease

*Volume 4, Issue 6 , June 2022, , Pages 567-579*

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**Abstract **

The new type of coronavirus called Severe Acute Respiratory Corona Virus-2 (SARS-CoV-2) has spread over the globe, left the world in lockdown, and taken more lives globally. Hence, ...
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##### 3. 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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##### 4. 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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##### 5. 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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##### 6. 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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##### 7. 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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##### 8. 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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##### 9. 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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##### 10. 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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##### 11. 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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##### 12. 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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##### 13. Feasibility of enantiomeric separation of racemic compounds using a simple method: Theoretical investigation of anion ability to conglomerate crystal formation of ketamine salts

*Volume 2, Issue 10 , October 2020, , Pages 1050-1058*

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**Abstract **

In the pharmaceutical industry, there is a special interest in the resolution of chiral compounds to obtain enantiopure drugs. Conglomerate mixture is of considerable interest, since ...
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##### 14. The eccentric connectivity index of polycyclic aromatic hydrocarbons (PAHs)

*Volume 2, Issue 6 , June 2020, , Pages 646-651*

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**Abstract **

Mathematical chemistry is the area of research engaged in new application of Mathematics in Chemistry. Major areas of research in mathematical chemistry include chemical graph theory. ...
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##### 15. Computation of bond incident degree (BID) indices of complex structures in drugs

*Volume 2, Issue 6 , June 2020, , Pages 672-679*

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**Abstract **

The molecular topological descriptors are the numerical in-variants of a molecular graph and are very useful and efficient to predict their bioactivity. Dendrimers are highly branched ...
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##### 16. Eccentric connectivity indices of titania nanotubes TiO2[m;n]

*Volume 2, Issue 6 , June 2020, , Pages 712-721*

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**Abstract **

The eccentric connectivity index ECI is a chemical structure descriptor that is currently being used for modeling of biological activities of a chemical compound. This index has been ...
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##### 17. Study of some topological invariants of subdivided mk graphs

*Volume 2, Issue 6 , June 2020, , Pages 731-738*