Journal of Mathematical NanoscienceJournal of Mathematical Nanoscience
http://jmathnano.sru.ac.ir/
Thu, 20 Sep 2018 00:03:14 +0100FeedCreatorJournal of Mathematical Nanoscience
http://jmathnano.sru.ac.ir/
Feed provided by Journal of Mathematical Nanoscience. Click to visit.On borderenergetic and L-borderenergetic graphs
http://jmathnano.sru.ac.ir/article_513_118.html
A graph G of order n is said to be borderenergetic if its energy is equal to 2n − 2. In this paper, we study the borderenergetic and Laplacian borderenergetic graphs.Thu, 30 Nov 2017 20:30:00 +0100Edge version of some degree based topological descriptors of graphs
http://jmathnano.sru.ac.ir/article_721_0.html
In this paper, we study the edge version of some degree based topological indices such as general sumconnectivity index, Randic index, inverse sum indeg index, symmetric division deg index, augmenting Zagreb index and harmonic polynomial for joint graphs and certain graph operations.Thu, 31 May 2018 19:30:00 +0100On the modified Wiener number
http://jmathnano.sru.ac.ir/article_512_118.html
The Graovac-Pisanski index is defined in 1991 namely 56 years after the definition of Wiener index by Graovac and Pisanski. They called it as modified Wiener index based on the sum of distances between all the pairs α(u,α(u)) where α stands in the automorphism group of given graph. In this paper, we compute the Graovac-Pisanski index of some classes of graphs.Thu, 30 Nov 2017 20:30:00 +0100DFT studies of functionalized carbon nanotubes as nanoadsorbent of a benzimidazole fungicide ...
http://jmathnano.sru.ac.ir/article_828_0.html
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.Sun, 02 Sep 2018 19:30:00 +0100Sanskruti index of bridge graph and some nanocones
http://jmathnano.sru.ac.ir/article_707_118.html
Sanskruti index is the important topological index used to test the chemical properties of chemical comopounds. In this paper, first we obtain the formulae for calculating the Sanskruti index of bridge graph and carbon nanocones CNCn(k). In addition, Sanskruti index of the Line graph of CNCk[n] nanocones are obtained.Thu, 30 Nov 2017 20:30:00 +0100On certain degree-based topological indices of armchair polyhex nanotubes
http://jmathnano.sru.ac.ir/article_841_0.html
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.Sun, 16 Sep 2018 19:30:00 +0100The Wiener and Szeged indices of hexagonal cored dendrimers
http://jmathnano.sru.ac.ir/article_741_118.html
A topological index of a molecule graph G is a real number which is invariant under graph isomorphism. The Wiener and Szeged indices are two important distance based topological indices applicable in nanoscience. In this paper, these topological indices is computed for hexagonal cored dendrimers.Thu, 30 Nov 2017 20:30:00 +0100On dominaton type invariants of regular dendrimer
http://jmathnano.sru.ac.ir/article_842_0.html
In this paper domination number, vertex-edge domination number and edge-vertex domination are calculated for regular dendrimers.Sun, 16 Sep 2018 19:30:00 +0100Study of inverse sum indeg index
http://jmathnano.sru.ac.ir/article_748_118.html
Let $MG(i,n)$ $(1leq i leq 3)$ denote to the class of all $n$-vertex molecular graphs with minimum degree $ i$. The inverse sum indeg index of a graph is defined as $ISI=sum_{uvin E(G)} d_ud_v/(d_u+d_v)$, where $ d_{u}$ denotes to the degree of vertex $ u$. In this paper, we propose some extremal molecular graphs with the minimum and the maximum value of inverse sum indeg index in $MG(i,n)$.Thu, 30 Nov 2017 20:30:00 +0100Computing the clar number of nanotubes and other fullerenes
http://jmathnano.sru.ac.ir/article_843_0.html
We exhibit a polynomial time algorithm that computes the Clar number of any nanotube. This algorithm can be easily extended to one that computes the Clar number of fullerene whose pentagon-clusters are all of even size. It is known that computing the Clar number of planar graphs is NP-hard. It is not known if computing the Clar number of fullerenes is a tractable problem. We show that the latter problem can be suitably approximated in polynomial time, and we also discuss the existence of fpt-algorithms for this important problem of Cheminformatics.Sun, 16 Sep 2018 19:30:00 +0100A note on the entropy of graphs
http://jmathnano.sru.ac.ir/article_749_118.html
A useful tool for investigation various problems in mathematical chemistry and computational physics is graph entropy. In this paper, we introduce a new version of graph entropy and then we determine it for some classes of graphs.Thu, 30 Nov 2017 20:30:00 +0100Atom bond connectivity temperature index of certain nanostructures
http://jmathnano.sru.ac.ir/article_846_0.html
In the study of QSPR/QSAR, topological indices such as Zagreb index, Randic index, atom-bond connectivity index are exploited to estimate the bioactivity of chemical compounds. Inspired by many degree based topological indices, we propose here a new topological index, called the Atom Bond Connectivity temperature index ABCT(G) of a molecular graph G, which shows good correlation with entropy, acentric factor, enthalpy of vaporization and standard enthalpy of vaporization of an octane isomers. In this paper we compute the Atom Bond Connectivity temperature index ABCT(G) of line graphs of subdivision graphs of 2D-lattice, nanotube and nanotorus of TUC_4 C_8 [p,q].Sun, 16 Sep 2018 19:30:00 +0100Topological indices of some families of nanostar dendrimers
http://jmathnano.sru.ac.ir/article_847_0.html
A molecular graph is hydrogen depleted chemical structure in which vertices denote atoms and edges denote the bonds. Nanostar dendrimers, a type of chemical compound, have potential in fields such as chemistry, nanotechnology, electronics, optics, materials science and architecture. Nanostar dendrimers and their molecular descriptors are being widely used in QSAR/QSPR and these are studies in chemistry and drugj designing as well as modeling of compounds. There are certain types of topological indices like distance based, degree based and counting related topological indices. In this article we gave exacts relations for first and second Zagrebs index, hyper Zagreb index, multiplicative Zagreb indices ass well as first and second Zagreb polynomials for some families of nanostar dendrimers.Tue, 18 Sep 2018 19:30:00 +0100