ORIGINAL_ARTICLE
On discriminativity of vertex-degree-based indices
A recently published paper [T. Došlić, this journal 3 (2012) 25-34] considers the Zagreb indices of benzenoid systems, and points out their low discriminativity. We show that analogous results hold for a variety of vertex-degree-based molecular structure descriptors that are being studied in contemporary mathematical chemistry. We also show that these results are straightforwardly obtained by using some identities, well known in the theory of benzenoid hydrocarbons.
http://ijmc.kashanu.ac.ir/article_5224_29d7fc3b02b47874d7d11ce5fe2c7133.pdf
2012-09-01T11:23:20
2020-02-22T11:23:20
95
101
10.22052/ijmc.2012.5224
Zagreb index
Vertex-degree-based indices
Benzenoid graph
Catacondensed benzenoid graph
I.
GUTMAN
true
1
University of Kragujevac, Kragujevac, Serbia
University of Kragujevac, Kragujevac, Serbia
University of Kragujevac, Kragujevac, Serbia
AUTHOR
ORIGINAL_ARTICLE
Computational and electrochemical studies on the redox reaction of 2-(2,3-dihydroxy phenyl)-1,3- dithiane in aqueous solution
Electrode potential of 2-(2,3-dihydroxy phenyl)-1,3-dithiane (DPD) was investigated by means of cyclic voltammetry (CV) at various potential scan rates. The calculated value was compared with the experimental value obtained by cyclic voltammetry (CV). All experiments were done in aqueous phosphate buffer solutions at different pHs. The experimental redox potential of DPD was obtained to be 0.753 V versus SHE (Standard Hydrogen Electrode). DFT-B3LYP calculations using 6-311++G** basis set were performed to calculate the absolute redox potential of DPD. The calculated value of the redox potential relative to SHE is 0.766 V which is in good agreement with the experimental value (0.753).
http://ijmc.kashanu.ac.ir/article_5227_86b1e26598de444a9b55282fa197f5d7.pdf
2012-09-01T11:23:20
2020-02-22T11:23:20
103
112
10.22052/ijmc.2012.5227
redox reaction
Density functional theory
Computational chemistry
Cyclic Voltammetry
M.
MAZLOUM-ARDAKANI
true
1
Yazd University, I.R. Iran
Yazd University, I.R. Iran
Yazd University, I.R. Iran
LEAD_AUTHOR
H.
BEITOLLAHI
true
2
Yazd University, I.R. Iran
Yazd University, I.R. Iran
Yazd University, I.R. Iran
AUTHOR
H.
FARROKHPOUR
true
3
Isfahan University of Technology, Iran
Isfahan University of Technology, Iran
Isfahan University of Technology, Iran
AUTHOR
A.
KHOSHROO
true
4
Isfahan University of Technology, Iran
Isfahan University of Technology, Iran
Isfahan University of Technology, Iran
AUTHOR
ORIGINAL_ARTICLE
On the tutte polynomial of benzenoid chains
The Tutte polynomial of a graph G, T(G, x,y) is a polynomial in two variables defined for every undirected graph contains information about how the graph is connected. In this paper a simple formula for computing Tutte polynomial of a benzenoid chain is presented.
http://ijmc.kashanu.ac.ir/article_5229_cec9488a7d94da91a18548f7209453da.pdf
2012-09-01T11:23:20
2020-02-22T11:23:20
113
119
10.22052/ijmc.2012.5229
Benzenoid chain
Tutte polynomial
Graph
G.
FATH-TABAR
true
1
University of Kashan,
I. R. Iran
University of Kashan,
I. R. Iran
University of Kashan,
I. R. Iran
AUTHOR
Z.
GHOLAM-REZAEI
true
2
University of Kashan,
I. R. Iran
University of Kashan,
I. R. Iran
University of Kashan,
I. R. Iran
AUTHOR
A.
ASHRAFI
true
3
University of Kashan,
I. R. Iran
University of Kashan,
I. R. Iran
University of Kashan,
I. R. Iran
AUTHOR
ORIGINAL_ARTICLE
Computing Wiener and hyper–Wiener indices of unitary Cayley graphs
The unitary Cayley graph Xn has vertex set Zn = {0, 1,…, n-1} and vertices u and v are adjacent, if gcd(uv, n) = 1. In [A. Ilić, The energy of unitary Cayley graphs, Linear Algebra Appl. 431 (2009) 1881–1889], the energy of unitary Cayley graphs is computed. In this paper the Wiener and hyperWiener index of Xn is computed.
http://ijmc.kashanu.ac.ir/article_5230_e9f9e2e5cb6d37900fb420cdfb2b8a61.pdf
2012-09-01T11:23:20
2020-02-22T11:23:20
121
125
10.22052/ijmc.2012.5230
Unitary Cayley graphs
Wiener index
hyper-Wiener index
A.
LOGHMAN
true
1
Payame Noor Universtiy, IRAN
Payame Noor Universtiy, IRAN
Payame Noor Universtiy, IRAN
AUTHOR
ORIGINAL_ARTICLE
Chromatic polynomials of some nanostars
Let G be a simple graph and (G,) denotes the number of proper vertex colourings of G with at most colours, which is for a fixed graph G , a polynomial in , which is called the chromatic polynomial of G . Using the chromatic polynomial of some specific graphs, we obtain the chromatic polynomials of some nanostars.
http://ijmc.kashanu.ac.ir/article_5232_f2deb6663cef65ba7ec4d809e55ff717.pdf
2012-09-01T11:23:20
2020-02-22T11:23:20
127
135
10.22052/ijmc.2012.5232
Chromatic polynomial
Nanostar
Graph
S.
ALIKHANI
true
1
Yazd University, Iran
Yazd University, Iran
Yazd University, Iran
AUTHOR
M.
IRANMANESH
true
2
Yazd University, Yazd, Iran
Yazd University, Yazd, Iran
Yazd University, Yazd, Iran
AUTHOR
ORIGINAL_ARTICLE
Note on multiple Zagreb indices
The Zagreb indices are the oldest graph invariants used in mathematical chemistry to predict the chemical phenomena. In this paper we define the multiple versions of Zagreb indices based on degrees of vertices in a given graph and then we compute the first and second extremal graphs for them.
http://ijmc.kashanu.ac.ir/article_5233_17da40a7ce1e404c23e046541aa4eefb.pdf
2012-09-01T11:23:20
2020-02-22T11:23:20
137
143
10.22052/ijmc.2012.5233
Zagreb indices
vertex degree
Multiple Zagreb indices
M.
GHORBANI
true
1
Shahid Rajaee Teacher Training
University, I. R. Iran
Shahid Rajaee Teacher Training
University, I. R. Iran
Shahid Rajaee Teacher Training
University, I. R. Iran
AUTHOR
N.
AZIMI
true
2
Shahid Rajaee Teacher Training
University, I. R. Iran;
Shahid Rajaee Teacher Training
University, I. R. Iran;
Shahid Rajaee Teacher Training
University, I. R. Iran;
AUTHOR
ORIGINAL_ARTICLE
On multiplicative Zagreb indices of graphs
Todeschini et al. have recently suggested to consider multiplicative variants of additive graph invariants, which applied to the Zagreb indices would lead to the multiplicative Zagreb indices of a graph G, denoted by ( ) 1 G and ( ) 2 G , under the name first and second multiplicative Zagreb index, respectively. These are define as ( ) 2 1 ( ) ( ) v V G G G d v and ( ) ( ) ( ) ( ) 2 G d v d v G uv E G G , where dG(v) is the degree of the vertex v. In this paper we compute these indices for link and splice of graphs. In continuation, with use these graph operations, we compute the first and the second multiplicative Zagreb indices for a class of dendrimers.
http://ijmc.kashanu.ac.ir/article_5234_272192a88612b48b4a6b0b58729ae23e.pdf
2012-09-01T11:23:20
2020-02-22T11:23:20
145
154
10.22052/ijmc.2012.5234
Multiplicative Zagreb indices
Splice
Link
Chain graphs
Dendrimer
A.
IRANMANESH
true
1
TarbiatModares University,
Iran
TarbiatModares University,
Iran
TarbiatModares University,
Iran
AUTHOR
M.
HOSSEINZADEH
true
2
TarbiatModares University,
Iran
TarbiatModares University,
Iran
TarbiatModares University,
Iran
AUTHOR
I.
GUTMAN
true
3
University of Kragujevac, Kragujevac, Serbia
University of Kragujevac, Kragujevac, Serbia
University of Kragujevac, Kragujevac, Serbia
AUTHOR
ORIGINAL_ARTICLE
Fourth order and fourth sum connectivity indices of tetrathiafulvalene dendrimers
The m-order connectivity index (G) m of a graph G is 1 2 1 1 2 1 ... ... 1 ( ) i i im m v v v i i i m d d d G where 1 2 1 ... i i im d d d runs over all paths of length m in G and i d denotes the degree of vertex i v . Also, 1 2 1 1 2 1 ... ... 1 ( ) i i im m v v v i i i ms d d d X G is its m-sum connectivity index. A dendrimer is an artificially manufactured or synthesized molecule built up from branched units called monomers. In this paper, the 4-order connectivity and 4-sum connectivity indices of tetrathiafulvalene dendrimers are computed.
http://ijmc.kashanu.ac.ir/article_5235_d41d8cd98f00b204e9800998ecf8427e.pdf
2012-09-01T11:23:20
2020-02-22T11:23:20
155
163
10.22052/ijmc.2012.5235
4-Order connectivity index
4-Sum connectivity index
Dendrimer
Graph
R.
HASNI
true
1
Universiti Malaysia
Terengganu, Terengganu, Malaysia
Universiti Malaysia
Terengganu, Terengganu, Malaysia
Universiti Malaysia
Terengganu, Terengganu, Malaysia
AUTHOR
N.
ARIF
true
2
Universiti Sains Malaysia,
Malaysia
Universiti Sains Malaysia,
Malaysia
Universiti Sains Malaysia,
Malaysia
AUTHOR
ORIGINAL_ARTICLE
Wiener, Szeged and vertex PI indices of regular tessellations
A lot of research and various techniques have been devoted for finding the topological descriptor Wiener index, but most of them deal with only particular cases. There exist three regular plane tessellations, composed of the same kind of regular polygons namely triangular, square, and hexagonal. Using edge congestion-sum problem, we devise a method to compute the Wiener index and demonstrate this method to all classes of regular tessellations. In addition, we obtain the vertex Szeged and vertex PI indices of regular tessellations.
http://ijmc.kashanu.ac.ir/article_5236_6f501380f518c50662d028c90adb0160.pdf
2012-09-01T11:23:20
2020-02-22T11:23:20
165
183
10.22052/ijmc.2012.5236
Wiener index
Szeged index
PI index
Embedding
Congestion
Regular plane tessellations
P.
MANUEL
true
1
Kuwait University, Safat, Kuwait
Kuwait University, Safat, Kuwait
Kuwait University, Safat, Kuwait
AUTHOR
I.
RAJASINGH
true
2
Department of Mathematics, Loyola College, Chennai 600 034, India
Department of Mathematics, Loyola College, Chennai 600 034, India
Department of Mathematics, Loyola College, Chennai 600 034, India
AUTHOR
M.
AROCKIARAJ
true
3
Loyola College, India
Loyola College, India
Loyola College, India
LEAD_AUTHOR
ORIGINAL_ARTICLE
A zero one programming model for RNA structures with arclength ≥ 4
In this paper, we consider RNA structures with arc-length 4 . First, we represent these structures as matrix models and zero-one linearprogramming problems. Then, we obtain an optimal solution for this problemusing an implicit enumeration method. The optimal solution corresponds toan RNA structure with the maximum number of hydrogen bonds.
http://ijmc.kashanu.ac.ir/article_5237_aedc58958c2bbe2c635313b9aac5eed8.pdf
2012-09-01T11:23:20
2020-02-22T11:23:20
185
193
10.22052/ijmc.2012.5237
RNA structure
Zero-one linear programming problem
Additive algorithm
G.
SHIRDEL
true
1
University of Qom, Iran
University of Qom, Iran
University of Qom, Iran
AUTHOR
N.
KAHKESHANI
true
2
University of Qom, Iran
University of Qom, Iran
University of Qom, Iran
AUTHOR
ORIGINAL_ARTICLE
Fourth-order numerical solution of a fractional PDE with the nonlinear source term in the electroanalytical chemistry
The aim of this paper is to study the high order difference scheme for the solution of a fractional partial differential equation (PDE) in the electroanalytical chemistry. The space fractional derivative is described in the Riemann-Liouville sense. In the proposed scheme we discretize the space derivative with a fourth-order compact scheme and use the Grunwald- Letnikov discretization of the Riemann-Liouville derivative to obtain a fully discrete implicit scheme and analyze the solvability, stability and convergence of proposed scheme using the Fourier method. The convergence order of method is O(t + n4). Numerical examples demonstrate the theoretical results and high accuracy of proposed scheme.
http://ijmc.kashanu.ac.ir/article_5147_55d4072ecb915e23ccc789254cf387c2.pdf
2012-09-01T11:23:20
2020-02-22T11:23:20
195
220
10.22052/ijmc.2012.5147
Electroanalytical chemistry
Reaction-sub-diffusion
Compact finite difference
Fourier analysis
solvability
unconditional stability
Convergence
M.
ABBASZADE
true
1
University of Kashan, Kashan, I. R. Iran
University of Kashan, Kashan, I. R. Iran
University of Kashan, Kashan, I. R. Iran
AUTHOR
M.
MOHEBBI
a_ mohebbi@kashanu.ac.ir
true
2
University of Kashan, Kashan, I. R. Iran
University of Kashan, Kashan, I. R. Iran
University of Kashan, Kashan, I. R. Iran
LEAD_AUTHOR