Volume 6 (2024)
Volume 5 (2023)
Volume 4 (2022)
Volume 3 (2021)
Volume 2 (2020)
Volume 1 (2019)
Main Subjects = Theoretical chemistry
Number of Articles: 46
Calculating the topological indices of Starphene graph via M-polynomial approach
Volume 3, Issue 10 , October 2021, , Pages 656-664
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 ... Read More
Topological analysis of zigzag-edge coronoid graph by using M-polynomial
Volume 3, Issue 9 , September 2021, , Pages 590-597
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 ... Read More
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
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 ... Read More![Degree-based entropy of molecular structure of HAC5C7[P,Q]](data/jaccm/coversheet/361689618649.png)
Degree-based entropy of molecular structure of HAC5C7[P,Q]
Volume 3, Issue 5 , May 2021, , Pages 291-295
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 ... Read More
Topological indices of the system of generalized prisms via M-Polynomial approach
Volume 3, Issue 5 , May 2021, , Pages 296-300
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 ... Read More
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
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 ... Read More
Domination topological properties of some chemical structures using φp-polynomial approach
Volume 3, Issue 4 , April 2021, , Pages 210-218
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 ... Read More
On the ψk-polynomial of graph
Volume 3, Issue 4 , April 2021, , Pages 219-226
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} ... Read More
On the ABC and GA indices of the corona products of some graphs
Volume 3, Issue 4 , April 2021, , Pages 257-263
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 ... Read More
Degree based topological indices of tadpole graph via M-polynomial
Volume 3, Issue 3 , March 2021, , Pages 146-153
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 ... Read More
Nanocarbon-assisted biosensor for diagnosis of exhaled biomarkers of lung cancer: DFT approach
Volume 3, Issue 3 , March 2021, , Pages 154-161
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 ... Read More
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
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 ... Read More
In silico investigation of nanocarbon biosensors for diagnosis of COVID-19
Volume 3, Issue 2 , February 2021, , Pages 95-102
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 ... Read More
Computing M-polynomial and topological indices of TUHRC4 molecular graph
Volume 3, Issue 2 , February 2021, , Pages 103-109
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. ... Read More![Weighted entropies of HAC5C7[p;q] nanotube](data/jaccm/coversheet/271689673672.png)
Weighted entropies of HAC5C7[p;q] nanotube
Volume 3, Issue 1 , January 2021, , Pages 1-5
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 ... Read More![Weighted entropies of Tuc5c8[P;Q] nanotube with the degree based topological indices as weights](data/jaccm/coversheet/971689674273.png)
Weighted entropies of Tuc5c8[P;Q] nanotube with the degree based topological indices as weights
Volume 3, Issue 1 , January 2021, , Pages 14-18
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 ... Read More
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
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 ... Read More
M-polynomial and degree-based topological indices and line graph of hex board graph
Volume 2, Issue 12 , December 2020, , Pages 1156-1163
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 ... Read More
The first and second Zagreb polynomial and the forgotten polynomial of Cm×Cn
Volume 2, Issue 12 , December 2020, , Pages 1183-1187
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 ... Read More
Leap indices and their polynomials of the derived graph of the subdivision of certain polyphenyls
Volume 2, Issue 12 , December 2020, , Pages 1195-1201
Abstract
Topological indices are real (numerical) values which are associated with chemical compositions to correlate with chemical structure with different physical properties, chemical and ... Read More
Reciprocal Atom-bond connectivity and Fourth Atom-bond connectivity indices for Polyphenylene structure of molecules
Volume 2, Issue 12 , December 2020, , Pages 1202-1209
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 ... Read More
Degree-based topological descriptors of Star of David and Hexagonal Cage networks
Volume 2, Issue 11 , November 2020, , Pages 1093-1100
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 ... Read More
New degree-based topological descriptors via m-polynomial of boron α-nanotube
Volume 2, Issue 11 , November 2020, , Pages 1117-1125
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 ... Read More
Multiplicative degree-based topological indices and line graph of hex board graph
Volume 2, Issue 11 , November 2020, , Pages 1137-1145
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 ... Read More
On leap eccentric connectivity index of thorny graphs
Volume 2, Issue 10 , October 2020, , Pages 1033-1039