2018-12-11T06:58:06Z
http://jmathnano.sru.ac.ir/?_action=export&rf=summon&issue=162
Journal of Mathematical Nanoscience
J. Math. Nanosci.
2018
8
1
Edge version of some degree based topological descriptors of graphs
K
Pattabiraman
T
Suganya
In this paper, we study the edge version of some degree based topological indices such as general sum-connectivity index, Randic index, inverse sum indeg index, symmetric division deg index, augmenting Zagreb index and harmonic polynomial for joint graphs and certain graph operations.
topological index
Line graph
joint graph
2018
06
01
1
12
http://jmathnano.sru.ac.ir/article_721_76f9f935161be7d7a375c6cb92d1ab3c.pdf
Journal of Mathematical Nanoscience
J. Math. Nanosci.
2018
8
1
DFT studies of functionalized carbon nanotubes as nanoadsorbent of a benzimidazole fungicide compound
Masoumeh
Ghalkhani
Maryam
Salehi
Javad
Beheshtian
Using density functional theory calculations, we investigated properties of a functionalized carbon nanotube with one mercarzole molecule as a benzimidazole fungicide. Three different configurations are possible depending on the type of functional group used in the structure of mercarzole. We investigated different electronic properties for these configurations such as adsorption energy, band gap energy and charge transfer effects. As a consequence of structural properties the adsorption height and the most stable adsorption configuration are also discussed. It has been found that a mercarzole molecule is adsorbed on the tube surface with adsorption energies in the range of −0.01 to −0.67 eV, and their relative magnitude order is found as follows: imin group > ester group > amin group. Obtained results reveal important features of the adsorption mechanism of mercarzole molecules onto the functionalized carbon nanotubes. This study can be used in farming researches in order to improving cultivation and wellbeing human.
Mercarzole
Adsorption
DFT
Functionalized carbon nanotube
2018
06
01
13
18
http://jmathnano.sru.ac.ir/article_828_0e17cdb53e314a84e0ecb532ebd134d1.pdf
Journal of Mathematical Nanoscience
J. Math. Nanosci.
2018
8
1
On certain degree-based topological indices of armchair polyhex nanotubes
Rachanna
Kanabur
Recently [18], Shigehalli and Kanabur have introduced two new topological indices namely, AG2 index and SK3 index. Hosamani [14], has studied a novel topological index, namely the Sanskruti index S (G) of a molecular graph G. In this paper, formula for computing the armchair polyhex nanotube TUAC6 [m, n] family is given.
Molecular graph
Arithmetic-Geometric index (AG2 index)
SK3 index
Sanskruti index and Armchair polyhex nanotube
2018
06
01
19
25
http://jmathnano.sru.ac.ir/article_841_139765007c8373caf852053edd24f93a.pdf
Journal of Mathematical Nanoscience
J. Math. Nanosci.
2018
8
1
On dominaton type invariants of regular dendrimer
bünyamin
şahin
abdulgani
şahin
In this paper domination number, vertex-edge domination number and edge-vertex domination are calculated for regular dendrimers.
domination
vertex-edge domination
edge-vertex domination
2018
06
01
27
31
http://jmathnano.sru.ac.ir/article_842_a89094b6886a570f54f31d3302d893fb.pdf
Journal of Mathematical Nanoscience
J. Math. Nanosci.
2018
8
1
Some GAP programs for computing the topological indices
Modjtaba
Ghorbani
A topological index is a numerical invariant associated with a chemical graph. In this paper we introduce some GAP programs for computing well-known topological indices.
Wiener index
Szeged index
PI index
vertex-PI index
2018
06
01
33
40
http://jmathnano.sru.ac.ir/article_877_50ef9523d29e840a2c53166151e9d9d0.pdf
Journal of Mathematical Nanoscience
J. Math. Nanosci.
2018
8
1
On multiplicative degree based topological indices of singlewalled titania nanotubes
Zaryab
Hussain
Shumaila
Sabar
Let G be a graph, the distance d(u,v) between two vertices u and v of G is the minimum length of the paths connecting them. The aim of this paper is computing the distance matrix of infinite familiy of fullerene graph A10n.
Chemical Graph Theory
Titania Nanotubes
Multiplicative Topological Indices
Degree based topological indices
2018
06
01
41
53
http://jmathnano.sru.ac.ir/article_944_504f2b1128f8870fbb8c34552ab2e8b0.pdf