ORIGINAL_ARTICLE
A novel topological descriptor based on the expanded wiener index: Applications to QSPR/QSAR studies
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.
http://ijmc.kashanu.ac.ir/article_44115_ed97ba1d6515eb34503dd2b4475fc58f.pdf
2017-06-01T11:23:20
2018-02-18T11:23:20
107
135
10.22052/ijmc.2017.27307.1101
Topological index
Graph theory
Expanded Wiener index
QSPR
QSAR
A.
Mohajeri
mohajeriaf@gmail.com
true
1
Shiraz University
Shiraz University
Shiraz University
LEAD_AUTHOR
P.
Manshour
true
2
Persian Gulf University
Persian Gulf University
Persian Gulf University
AUTHOR
M.
Mousaee
mahboub.mousaee@gmail.com
true
3
Shiraz University
Shiraz University
Shiraz University
AUTHOR
ORIGINAL_ARTICLE
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
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.
http://ijmc.kashanu.ac.ir/article_44492_8e01a67f4fc6b7019d50bca3ab4de5e4.pdf
2017-06-01T11:23:20
2018-02-18T11:23:20
137
159
10.22052/ijmc.2017.62671.1243
Schrodinger equation
Phase-lag
Ordinary differential equations
Symmetric multistep methods
A.
Shokri
shokri2090@gmail.com
true
1
Department of Mathematics, Faculty of Basic Science, University of Maragheh, Maragheh, Iran.
Department of Mathematics, Faculty of Basic Science, University of Maragheh, Maragheh, Iran.
Department of Mathematics, Faculty of Basic Science, University of Maragheh, Maragheh, Iran.
AUTHOR
M.
Tahmourasi
mortazatahmoras@gmail.com
true
2
Department of Mathematics, Faculty of Basic Science, University of Maragheh, Maragheh, Iran.
Department of Mathematics, Faculty of Basic Science, University of Maragheh, Maragheh, Iran.
Department of Mathematics, Faculty of Basic Science, University of Maragheh, Maragheh, Iran.
LEAD_AUTHOR
ORIGINAL_ARTICLE
Optimal control of switched systems by a modified pseudo spectral method
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.
http://ijmc.kashanu.ac.ir/article_44718_1e87a1ff18ab935c6f732d0c3ec9c742.pdf
2017-06-01T11:23:20
2018-02-18T11:23:20
161
173
10.22052/ijmc.2017.44718
Optimal Control
switched systems
Legendre pseudospectral method
H.
Tabrizidooz
htabrizidooz@kashanu.ac.ir
true
1
Department of Applied Mathematics, Faculty of Mathematical Sciences, University of Kashan
Department of Applied Mathematics, Faculty of Mathematical Sciences, University of Kashan
Department of Applied Mathematics, Faculty of Mathematical Sciences, University of Kashan
LEAD_AUTHOR
M.
Pourbabaee
m.pourbabaee@kashanu.ac.ir
true
2
Department of Applied Mathematics, Faculty of Mathematical Sciences, University of Kashan
Department of Applied Mathematics, Faculty of Mathematical Sciences, University of Kashan
Department of Applied Mathematics, Faculty of Mathematical Sciences, University of Kashan
AUTHOR
M.
Hedayati
mehr-hedayati@yahoo.com
true
3
Department of Applied Mathematics, Faculty of Mathematical Sciences, University of Kashan
Department of Applied Mathematics, Faculty of Mathematical Sciences, University of Kashan
Department of Applied Mathematics, Faculty of Mathematical Sciences, University of Kashan
AUTHOR
ORIGINAL_ARTICLE
Computing Szeged index of graphs on triples
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.
http://ijmc.kashanu.ac.ir/article_44724_d35b9b76bc3595501f731bbd75dc4af7.pdf
2017-06-01T11:23:20
2018-02-18T11:23:20
175
180
10.22052/ijmc.2017.80007.1275
Szeged index
Intersection graph
Automorphism of graph
M.
Darafsheh
darafsheh@ut.ac.ir
true
1
School of Mathematics, College of Science, University of Tehran
School of Mathematics, College of Science, University of Tehran
School of Mathematics, College of Science, University of Tehran
AUTHOR
R.
Modabernia
r.modabber@yahoo.com
true
2
Department of Mathematics, Shahid Chamran University of Ahvaz
Department of Mathematics, Shahid Chamran University of Ahvaz
Department of Mathematics, Shahid Chamran University of Ahvaz
AUTHOR
M.
Namdari
namdari@ipm.ir
true
3
Department of Mathematics, Shahid Chamran University of Ahvaz
Department of Mathematics, Shahid Chamran University of Ahvaz
Department of Mathematics, Shahid Chamran University of Ahvaz
LEAD_AUTHOR
ORIGINAL_ARTICLE
Nordhaus-Gaddum type results for the Harary index of graphs
The \emph{Harary index} $H(G)$ of a connected graph $G$ is defined as $H(G)=\sum_{u,v\in V(G)}\frac{1}{d_G(u,v)}$ 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 $S\subseteq V(G)$, 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 $SH_k(G)=\sum_{S\subseteq V(G),|S|=k}\frac{1}{d_G(S)}$. 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.
http://ijmc.kashanu.ac.ir/article_44759_7fb30b9c1352578e9a7801cbb99e0afe.pdf
2017-06-01T11:23:20
2018-02-18T11:23:20
181
198
10.22052/ijmc.2017.67735.1254
distance
Steiner distance
Harary index
K-center Steiner Harary index
Z.
Wang
wangzhao580@yahoo.com
true
1
Beijing Normal Unviersity
Beijing Normal Unviersity
Beijing Normal Unviersity
AUTHOR
Y.
Mao
maoyaping@ymail.com
true
2
Qinghai Normal Unviersity
Qinghai Normal Unviersity
Qinghai Normal Unviersity
LEAD_AUTHOR
X.
Wang
wangxiaia@163.com
true
3
Qinghai Normal University
Qinghai Normal University
Qinghai Normal University
AUTHOR
C.
Wang
wangchunxiaia@163.com
true
4
Qinghai Normal Unviersity
Qinghai Normal Unviersity
Qinghai Normal Unviersity
AUTHOR
ORIGINAL_ARTICLE
Determination of critical properties of Alkanes derivatives using multiple linear regression
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.
http://ijmc.kashanu.ac.ir/article_44911_fb51b07421247e66c784b0b7270c8254.pdf
2017-06-01T11:23:20
2018-02-18T11:23:20
199
220
10.22052/ijmc.2017.58461.1225
Alkanes
MLR
Critical Properties
QSPR
E.
Mohammadinasab
esmohammadinasab@gmail.com
true
1
Islamic Azad University of Arak Branch
Islamic Azad University of Arak Branch
Islamic Azad University of Arak Branch
LEAD_AUTHOR
ORIGINAL_ARTICLE
Some relations between Kekule structure and Morgan-Voyce polynomials
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.
http://ijmc.kashanu.ac.ir/article_44912_fea8dc821c1e063ed5c0cf85f2a9e709.pdf
2017-06-01T11:23:20
2018-02-18T11:23:20
221
229
10.22052/ijmc.2017.49481.1177
Kekule structure
Hosoya Index
Morgan-Voyce polynomial
Caterpillar Tree
I.
Gultekin
igultekin@atauni.edu.tr
true
1
Ataturk University
Ataturk University
Ataturk University
AUTHOR
B.
Sahin
bsahin@bayburt.edu.tr
true
2
bayburt university
bayburt university
bayburt university
LEAD_AUTHOR