Web of Science (Emerging Sources Citation Index)
Computational Chemistry
1. Nanocarbon-assisted biosensor for diagnosis of exhaled biomarkers of lung cancer: DFT approach

Mahmoud Mirzaei; Oguz Gulseren; Mohammad Rafienia; Amirhossein Zare

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

http://dx.doi.org/10.22034/ecc.2021.269256.1126

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 ...  Read More

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


Computational Chemistry
2. In silico investigation of nanocarbon biosensors for diagnosis of COVID-19

Kun Harismah; Mahmoud Mirzaei; Muhammad Dai; Zahra Roshandel; Elham Salarrezaei

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

http://dx.doi.org/10.22034/ecc.2021.267226.1120

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), ...  Read More

In silico investigation of nanocarbon biosensors for diagnosis of COVID-19


Computational Chemistry
3. Weighted entropies of HAC5C7[p;q] nanotube

Farkhanda Afzal; Faiza Afzal; Deeba Afzal; Mohammad Reza Farahani; Zahid Hussain; Murat Cancan

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

http://dx.doi.org/10.22034/ecc.2021.119835

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 ...  Read More

Weighted entropies of HAC5C7[p;q] nanotube


Computational Chemistry
4. Single crystal X-Ray structure and DFT-D3 studies on 2-amino-4-(2,4-dichlorophenyl)-6-phenylnicotinonitrile

Zahra Hosseinzadeh; Mohammad Khavani; Ali Ramazani; Hamideh Ahankar; Vasyl Kinzhybalo

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

http://dx.doi.org/10.22034/ecc.2020.250966.1079

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 ...  Read More

Single crystal X-Ray structure and DFT-D3 studies on 2-amino-4-(2,4-dichlorophenyl)-6-phenylnicotinonitrile


Computational Chemistry
5. Weighted entropies of Tuc5c8[P;Q] nanotube with the degree based topological indices as weights

Farkhanda Afzal; Faiza Afzal; Deeba Afzal; Mohammad Reza Farahani; Murat Cancan; Suleyman Ediz

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

http://dx.doi.org/10.22034/ecc.2021.120281

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 ...  Read More

Weighted entropies of Tuc5c8[P;Q] nanotube with the degree based topological indices as weights


Computational Chemistry
6. The first and second Zagreb polynomial and the forgotten polynomial of Cm×Cn

Farkhanda Afzal; Deeba Afzal; Abdul Qudair Baig; Mohammad Reza Farahani; Murat Cancan; Süleyman Ediz

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

http://dx.doi.org/10.22034/ecc.2020.256293.1097

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, ...  Read More

The first and second Zagreb polynomial and the forgotten polynomial of Cm×Cn


Computational Chemistry
7. M-polynomial and degree-based topological indices and line graph of hex board graph

Shahid Amin; Muhammad Aziz Ur Rehman; Mehmet Serif Aldemir; Murat Cancan; Mohammad Reza Farahani

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

http://dx.doi.org/10.22034/ecc.2020.255143.1094

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 ...  Read More

M-polynomial and degree-based topological indices and line graph of hex board graph


Computational Chemistry
8. Leap indices and their polynomials of the derived graph of the subdivision of certain polyphenyls

Fatima Asif; Zohaib Zahid; Mohammad Reza Farahani; Murat Cancan; Suleyman Ediz

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

http://dx.doi.org/10.22034/ecc.2020.258210.1104

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 ...  Read More

Leap indices and their polynomials of the derived graph of the subdivision of certain polyphenyls


Computational Chemistry
9. Multiplicative degree-based topological indices and line graph of hex board graph

Shahid Amin; Muhammad Aziz Ur Rehman; Mohammad Reza Farahani; Murat Cancan; Mehmet Serif Aldemir

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

http://dx.doi.org/10.22034/ecc.2020.255142.1093

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 ...  Read More

Multiplicative degree-based topological indices and line graph of hex board graph


Computational Chemistry
10. Feasibility of enantiomeric separation of racemic compounds using a simple method: Theoretical investigation of anion ability to conglomerate crystal formation of ketamine salts

Nabi Javadi; Sepideh Habibzadeh; Mohammadreza Aallaei; Koroush Adib; Seyed Mahdi Atifeh

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

http://dx.doi.org/10.22034/ecc.2020.246724.1070

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 ...  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


Computational Chemistry
11. Computation of bond incident degree (BID) indices of complex structures in drugs

Jia-Bao Liu; Abdul Qudair Baig; Muhammad Imran; Waqas Khalid; Muhammad Saeed; Mohammad Reza Farahani

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

http://dx.doi.org/10.33945/SAMI/ECC.2020.6.4

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 ...  Read More

Computation of bond incident degree (BID) indices of complex structures in drugs


Computational Chemistry
12. Study of some topological invariants of subdivided mk graphs

Farkhanda Afzal; Mustafa Naeem; Faryal Chaudhry; Deeba Afzal

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

http://dx.doi.org/10.33945/SAMI/ECC.2020.6.10

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 ...  Read More

Study of some topological invariants of subdivided mk graphs


Computational Chemistry
13. Eccentric connectivity indices of titania nanotubes TiO2[m;n]

Zaheer Ahmad; Maria Naseem; Muhammad Kamran Jamil; Shaohui Wang; Muhammad Faisal Nadeem

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

http://dx.doi.org/10.33945/SAMI/ECC.2020.6.8

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, ...  Read More

Eccentric connectivity indices of titania nanotubes TiO2[m;n]


Computational Chemistry
14. The eccentric connectivity index of polycyclic aromatic hydrocarbons (PAHs)

Mehdi Alaeiyan; Chidambaram Natarajan; G Sathiamoorthy; Mohammad Reza Farahani

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

http://dx.doi.org/10.33945/SAMI/ECC.2020.6.1

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. Chemical graph theory applies graph theory to mathematical modeling of chemical phenomena. If G=(V(G),E(G)) is a connected ...  Read More

The eccentric connectivity index of polycyclic aromatic hydrocarbons (PAHs)