University of Kashan
Iranian Journal of Mathematical Chemistry
2228-6489
2008-9015
8
2
2017
06
01
A novel topological descriptor based on the expanded wiener index: Applications to QSPR/QSAR studies
107
135
EN
A.
Mohajeri
Shiraz University
mohajeriaf@gmail.com
P.
Manshour
Persian Gulf University
M.
Mousaee
Shiraz University
mahboub.mousaee@gmail.com
10.22052/ijmc.2017.27307.1101
In this paper, a novel topological index, named M-index, is introduced based on expanded form of the Wiener matrix. For constructing this index the atomic characteristics and the interaction of the vertices in a molecule are taken into account. The usefulness of the M-index is demonstrated by several QSPR/QSAR models for different physico-chemical properties and biological activities of a large number of diversified compounds. Moreover, the applicability of the proposed index has been checked among isomeric compounds. In each case the stability of the obtained model is confirmed by the cross validation test. The results of present study indicate that the M-index provides a promising route for developing highly correlated QSPR/QSAR models. On the other hand, the M-index is easy to generate and the developed QSPR/QSAR models based on this index are linearly correlated. This is an interesting feature of the M-index when compared with quantum chemical descriptors which require vast computational cost and exhibit limitations for large sized molecules.
Topological index,Graph theory,Expanded Wiener index,QSPR,QSAR
http://ijmc.kashanu.ac.ir/article_44115.html
http://ijmc.kashanu.ac.ir/article_44115_ed97ba1d6515eb34503dd2b4475fc58f.pdf
University of Kashan
Iranian Journal of Mathematical Chemistry
2228-6489
2008-9015
8
2
2017
06
01
A new two-step Obrechkoff method with vanished phase-lag and some of its derivatives for the numerical solution of radial Schrodinger equation and related IVPs with oscillating solutions
137
159
EN
A.
Shokri
Department of Mathematics, Faculty of Basic Science, University of Maragheh, Maragheh, Iran.
shokri2090@gmail.com
M.
Tahmourasi
Department of Mathematics, Faculty of Basic Science, University of Maragheh, Maragheh, Iran.
mortazatahmoras@gmail.com
10.22052/ijmc.2017.62671.1243
A new two-step implicit linear Obrechkoff twelfth algebraic order method with vanished phase-lag and its first, second, third and fourth derivatives is constructed in this paper. The purpose of this paper is to develop an efficient algorithm for the approximate solution of the one-dimensional radial Schrodinger equation and related problems. This algorithm belongs in the category of the multistep methods. In order to produce an efficient multistep method the phase-lag property and its derivatives are used. An error analysis and a stability analysis is also investigated and a comparison with other methods is also studied. The efficiency of the new methodology is proved via theoretical analysis and numerical applications.
Schrodinger equation,Phase-lag,Ordinary differential equations,Symmetric multistep methods
http://ijmc.kashanu.ac.ir/article_44492.html
http://ijmc.kashanu.ac.ir/article_44492_8e01a67f4fc6b7019d50bca3ab4de5e4.pdf
University of Kashan
Iranian Journal of Mathematical Chemistry
2228-6489
2008-9015
8
2
2017
06
01
Optimal control of switched systems by a modified pseudo spectral method
161
173
EN
H.
R.
Tabrizidooz
Department of Applied Mathematics, Faculty of Mathematical Sciences, University of Kashan
htabrizidooz@kashanu.ac.ir
M.
Pourbabaee
Department of Applied Mathematics, Faculty of Mathematical Sciences, University of Kashan
m.pourbabaee@kashanu.ac.ir
M.
Hedayati
Department of Applied Mathematics, Faculty of Mathematical Sciences, University of Kashan
mehr-hedayati@yahoo.com
10.22052/ijmc.2017.44718
In the present paper, we develop a modified pseudospectral scheme for solving an optimal control problem which is governed by a switched dynamical system. Many real-world processes such as chemical processes, automotive systems and manufacturing processes can be modeled as such systems. For this purpose, we replace the problem with an alternative optimal control problem in which the switching times appear as unknown parameters. Using the Legendre-Gauss-Lobatto quadrature and the corresponding differentiation matrix, the alternative problem is discretized to a nonlinear programming problem. At last, we examine three examples in order to illustrate the efficiency of the proposed method.
Optimal control,switched systems,Legendre pseudospectral method
http://ijmc.kashanu.ac.ir/article_44718.html
http://ijmc.kashanu.ac.ir/article_44718_1e87a1ff18ab935c6f732d0c3ec9c742.pdf
University of Kashan
Iranian Journal of Mathematical Chemistry
2228-6489
2008-9015
8
2
2017
06
01
Computing Szeged index of graphs on triples
175
180
EN
M.
R.
Darafsheh
School of Mathematics, College of Science, University of Tehran
darafsheh@ut.ac.ir
R.
Modabernia
Department of Mathematics, Shahid Chamran University of Ahvaz
r.modabber@yahoo.com
M.
Namdari
Department of Mathematics, Shahid Chamran University of Ahvaz
namdari@ipm.ir
10.22052/ijmc.2017.80007.1275
ABSTRACT Let G=(V,E) be a simple connected graph with vertex set V and edge set E. The Szeged index of G is defined by where respectively is the number of vertices of G closer to u (respectively v) than v (respectively u). If S is a set of size let V be the set of all subsets of S of size 3. Then we define three types of intersection graphs with vertex set V. These graphs are denoted by and we will find their Szeged indices.
Szeged index,Intersection graph,Automorphism of graph
http://ijmc.kashanu.ac.ir/article_44724.html
http://ijmc.kashanu.ac.ir/article_44724_d35b9b76bc3595501f731bbd75dc4af7.pdf
University of Kashan
Iranian Journal of Mathematical Chemistry
2228-6489
2008-9015
8
2
2017
06
01
Nordhaus-Gaddum type results for the Harary index of graphs
181
198
EN
Z.
Wang
Beijing Normal Unviersity
wangzhao580@yahoo.com
Y.
Mao
Qinghai Normal Unviersity
maoyaping@ymail.com
X.
Wang
Qinghai Normal University
wangxiaia@163.com
C.
Wang
Qinghai Normal Unviersity
wangchunxiaia@163.com
10.22052/ijmc.2017.67735.1254
The emph{Harary index} $H(G)$ of a connected graph $G$ is defined as $H(G)=sum_{u,vin V(G)}frac{1}{d_G(u,v)}$ where $d_G(u,v)$ is the distance between vertices $u$ and $v$ of $G$. The Steiner distance in a graph, introduced by Chartrand et al. in 1989, is a natural generalization of the concept of classical graph distance. For a connected graph $G$ of order at least $2$ and $Ssubseteq V(G)$, the emph{Steiner distance} $d_G(S)$ of the vertices of $S$ is the minimum size of a connected subgraph whose vertex set contains $S$. Recently, Furtula, Gutman, and Katani'{c} introduced the concept of Steiner Harary index and gave its chemical applications. The emph{$k$-center Steiner Harary index} $SH_k(G)$ of $G$ is defined by $SH_k(G)=sum_{Ssubseteq V(G),|S|=k}frac{1}{d_G(S)}$. In this paper, we get the sharp upper and lower bounds for $SH_k(G)+SH_k(overline{G})$ and $SH_k(G)cdot SH_k(overline{G})$, valid for any connected graph $G$ whose complement $overline {G}$ is also connected.
distance,Steiner distance,Harary index,K-center Steiner Harary index
http://ijmc.kashanu.ac.ir/article_44759.html
http://ijmc.kashanu.ac.ir/article_44759_7fb30b9c1352578e9a7801cbb99e0afe.pdf
University of Kashan
Iranian Journal of Mathematical Chemistry
2228-6489
2008-9015
8
2
2017
06
01
Determination of critical properties of Alkanes derivatives using multiple linear regression
199
220
EN
E.
Mohammadinasab
Islamic Azad University of Arak Branch
esmohammadinasab@gmail.com
10.22052/ijmc.2017.58461.1225
This study presents some mathematical methods for estimating the critical properties of 40 different types of alkanes and their derivatives including critical temperature, critical pressure and critical volume. This algorithm used QSPR modeling based on graph theory, several structural indices, and geometric descriptors of chemical compounds. Multiple linear regression was used to estimate the correlation between these critical properties and molecular descriptors using proper coefficients. To achieve this aim, the most appropriate molecular descriptors were chosen from among 11 structural and geometric descriptors in order to determine the critical properties of the intended molecules. The results showed that among all the proposed models to predict critical temperature, pressure and volume, a model including the combination of such descriptors as HyperWiener, Platt, MinZL is the most appropriate one.
Alkanes,MLR,Critical Properties,QSPR
http://ijmc.kashanu.ac.ir/article_44911.html
http://ijmc.kashanu.ac.ir/article_44911_fb51b07421247e66c784b0b7270c8254.pdf
University of Kashan
Iranian Journal of Mathematical Chemistry
2228-6489
2008-9015
8
2
2017
06
01
Some relations between Kekule structure and Morgan-Voyce polynomials
221
229
EN
I.
Gultekin
Ataturk University
igultekin@atauni.edu.tr
B.
Sahin
bayburt university
bsahin@bayburt.edu.tr
10.22052/ijmc.2017.49481.1177
In this paper, Kekule structures of benzenoid chains are considered. It has been shown that the coefficients of a B_n (x) Morgan-Voyce polynomial equal to the number of k-matchings (m(G,k)) of a path graph which has N=2n+1 points. Furtermore, two relations are obtained between regularly zig-zag nonbranched catacondensed benzenid chains and Morgan-Voyce polynomials and between regularly zig-zag nonbranched catacondensed benzenid chains and their corresponding caterpillar trees.
Kekule structure,Hosoya Index,Morgan-Voyce polynomial,Caterpillar Tree
http://ijmc.kashanu.ac.ir/article_44912.html
http://ijmc.kashanu.ac.ir/article_44912_fea8dc821c1e063ed5c0cf85f2a9e709.pdf