**Volume 3 (2021)**

**Volume 2 (2020)**

**Volume 1 (2019)**

# Main Subjects = Computational Chemistry
Number of Articles: 14

##### 1. Nanocarbon-assisted biosensor for diagnosis of exhaled biomarkers of lung cancer: DFT approach

*Articles in Press, Accepted Manuscript, Available Online from 23 February 2021*

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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 model of C20 fullerene (OC) was chosen as the surface for adsorbing each of five remarkable volatile organic compounds ...
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##### 2. 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 models of nanocarbon materials including carbon nanotube (CNT), carbon nanocone (CNC), carbon graphene (CGR), ...
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##### 3. 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 topological indices as edge weights for example Zagreb indices, modified Zagreb indices, augmented Zagreb index and Randić ...
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##### 4. 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 molecules with very similar geometric parameters and different environments. Density functional theory (DFT) and DFT ...
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##### 5. 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 coding in information theory and was introduced by J. Krner in 1973. Although the notion of graph entropy has its roots ...
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##### 6. 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 indices, Hyper Zagreb index and the forgotten index or F-index of the given networks were also computed. In addition, ...
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##### 7. 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 are mainly three types: Degree depending, distance depending and spectrum depending. All these TIs found huge applications ...
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##### 8. 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 biological activities. In this article, we computed and compaed leap Zagreb indices and leap hyper-Zagreb indices of the ...
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##### 9. 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 is assigned to molecular graph of compound called topological index (TI) which depends on the topology of compound and helps ...
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##### 10. 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 it corresponds to the possibility of spontaneous resolution of the two enantiomers. The aim of this paper was to find ...
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##### 11. 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 organic macro-molecules with successive layers or generations of branch units surrounding a central core and have many ...
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##### 12. Study of some topological invariants of subdivided mk graphs

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

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**Abstract **

An mk-graph of a graph G can be defined by taking m≥2 copies G1,..., Gm of a graph G in which every vertex ut of copy Gt is adjacent to a corresponding vertex vs of copy Gs. An mk-graph is represented by mk(G). In this research study, we discussed some degree based topological indices (connectivity ...
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##### 13. 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 proved to provide a high degree of predictability compared to some other well-known indices in case of anticonvulsant, ...
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##### 14. The eccentric connectivity index of polycyclic aromatic hydrocarbons (PAHs)

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