Volume 5 (2023)
Volume 4 (2022)
Volume 3 (2021)
Volume 2 (2020)
Volume 1 (2019)
Main Subjects = Computational Chemistry
Number of Articles: 18
Molecular and electronic properties of Schiff bases derived from different aniline derivatives: density functional theory study
Volume 5, Issue 4 , April 2023, , Pages 317-326
Abstract
Herein, five Schiff base molecules derived from para-nitrobenzaldehyde and different aniline derivatives are studied theoretically from the structure and energy perspectives. Density ... Read More![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](data/ecc/coversheet/931649705584.png)
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
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 ... Read More
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
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, ... 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
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
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![Weighted entropies of HAC5C7[p;q] nanotube](data/ecc/coversheet/161616858417.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/ecc/coversheet/931616858493.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
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
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
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 ... Read More
The eccentric connectivity index of polycyclic aromatic hydrocarbons (PAHs)
Volume 2, Issue 6 , June 2020, , Pages 646-651
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. ... Read More
Computation of bond incident degree (BID) indices of complex structures in drugs
Volume 2, Issue 6 , June 2020, , Pages 672-679
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 ... Read More![Eccentric connectivity indices of titania nanotubes TiO2[m;n]](data/ecc/coversheet/281584913241.jpg)
Eccentric connectivity indices of titania nanotubes TiO2[m;n]
Volume 2, Issue 6 , June 2020, , Pages 712-721
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 ... Read More
Study of some topological invariants of subdivided mk graphs
Volume 2, Issue 6 , June 2020, , Pages 731-738