Pub Date : 2019-03-01DOI: 10.22052/IJMC.2019.159141.1409
M. Iranmanesh, M. Saheli
A spongy hypercube is a Cartesian product of a d-connected polyhedral graph and a k-dimensional hypercube. The aim of this paper is to compute the energies of signed spongy hypercubes T□□(Q_k ) and O□□(Q_k ), where T and O are tetrahedron and octahedron, respectively.
{"title":"Energy of Signed Spongy Hypercubes","authors":"M. Iranmanesh, M. Saheli","doi":"10.22052/IJMC.2019.159141.1409","DOIUrl":"https://doi.org/10.22052/IJMC.2019.159141.1409","url":null,"abstract":"A spongy hypercube is a Cartesian product of a d-connected polyhedral graph and a k-dimensional hypercube. The aim of this paper is to compute the energies of signed spongy hypercubes T□□(Q_k ) and O□□(Q_k ), where T and O are tetrahedron and octahedron, respectively.","PeriodicalId":14545,"journal":{"name":"Iranian journal of mathematical chemistry","volume":"157 1","pages":"45-55"},"PeriodicalIF":1.3,"publicationDate":"2019-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83597743","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2019-03-01DOI: 10.22052/IJMC.2019.176522.1433
Luminita Crisan, A. Borota, Alina Bora, S. Funar-Timofei
In this study, the insecticidal activity against Cowpea aphids (Aphis craccivora) of a series of 23 phenylazo, pyrrole-, dihydropyrrole-fused and chain-opening nitromethyleneneonicotinoids was evaluated by using the multiple linear regression (MLR) and pharmacophore modelling. Conformer insecticide ensembles were modeled using the MMFF94s force field. Minimum energy conformers were employed to calculate structural parameters, which were related to the experimental pLC50 values. Several statistical criteria of goodness of fit and predictivity were checked to validate the models. Robust and predictable MLR models were obtained. Further, the Phase module from Schrodinger suite was engaged in the generation of the ligand-based pharmacophore models. The atom-based 3D-QSAR module from the aforementioned software was used for the validation of a best four-point pharmacophore model. The obtained significant statistical parameters attested thepharmacophore model validity. The MLR and pharmacophore models are useful for the prediction of new insecticides with activity against Cowpea aphids.
{"title":"Neonicotinoids activity against Cowpea aphids by computational estimation","authors":"Luminita Crisan, A. Borota, Alina Bora, S. Funar-Timofei","doi":"10.22052/IJMC.2019.176522.1433","DOIUrl":"https://doi.org/10.22052/IJMC.2019.176522.1433","url":null,"abstract":"In this study, the insecticidal activity against Cowpea aphids (Aphis craccivora) of a series of 23 phenylazo, pyrrole-, dihydropyrrole-fused and chain-opening nitromethyleneneonicotinoids was evaluated by using the multiple linear regression (MLR) and pharmacophore modelling. Conformer insecticide ensembles were modeled using the MMFF94s force field. Minimum energy conformers were employed to calculate structural parameters, which were related to the experimental pLC50 values. Several statistical criteria of goodness of fit and predictivity were checked to validate the models. Robust and predictable MLR models were obtained. Further, the Phase module from Schrodinger suite was engaged in the generation of the ligand-based pharmacophore models. The atom-based 3D-QSAR module from the aforementioned software was used for the validation of a best four-point pharmacophore model. The obtained significant statistical parameters attested thepharmacophore model validity. The MLR and pharmacophore models are useful for the prediction of new insecticides with activity against Cowpea aphids.","PeriodicalId":14545,"journal":{"name":"Iranian journal of mathematical chemistry","volume":"4 1","pages":"21-44"},"PeriodicalIF":1.3,"publicationDate":"2019-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89789837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-12-01DOI: 10.22052/IJMC.2017.51462.1186
A. Rezaei, A. Reisi-Vanani, S. Masoum
In this paper we introduce a novel methodology to transmit the origin to the center of a polygon in a molecule structure such that the special axis be perpendicular to the plane containing the polygon. The mathematical calculation are described completely and the algorithm will be showed as a computer program.
{"title":"An application of geometrical isometries in non-planar molecules","authors":"A. Rezaei, A. Reisi-Vanani, S. Masoum","doi":"10.22052/IJMC.2017.51462.1186","DOIUrl":"https://doi.org/10.22052/IJMC.2017.51462.1186","url":null,"abstract":"In this paper we introduce a novel methodology to transmit the origin to the center of a polygon in a molecule structure such that the special axis be perpendicular to the plane containing the polygon. The mathematical calculation are described completely and the algorithm will be showed as a computer program.","PeriodicalId":14545,"journal":{"name":"Iranian journal of mathematical chemistry","volume":"16 1","pages":"255-261"},"PeriodicalIF":1.3,"publicationDate":"2018-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87873732","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-12-01DOI: 10.22052/IJMC.2017.81079.1277
N. Dehgardi, H. Aram, A. Khodkar
Let $G$ be a finite and simple graph with edge set $E(G)$. The second geometric-arithmetic index is defined as $GA_2(G)=sum_{uvin E(G)}frac{2sqrt{n_un_v}}{n_u+n_v}$, where $n_u$ denotes the number of vertices in $G$ lying closer to $u$ than to $v$. In this paper we find a sharp upper bound for $GA_2(T)$, where $T$ is tree, in terms of the order and maximum degree of the tree. We also find a sharp upper bound for $GA_2(G)$, where $G$ is a unicyclic graph, in terms of the order, maximum degree and girth of $G$. In addition, we characterize the trees and unicyclic graphs which achieve the upper bounds.
{"title":"The second geometric-arithmetic index for trees and unicyclic graphs","authors":"N. Dehgardi, H. Aram, A. Khodkar","doi":"10.22052/IJMC.2017.81079.1277","DOIUrl":"https://doi.org/10.22052/IJMC.2017.81079.1277","url":null,"abstract":"Let $G$ be a finite and simple graph with edge set $E(G)$. The second geometric-arithmetic index is defined as $GA_2(G)=sum_{uvin E(G)}frac{2sqrt{n_un_v}}{n_u+n_v}$, where $n_u$ denotes the number of vertices in $G$ lying closer to $u$ than to $v$. In this paper we find a sharp upper bound for $GA_2(T)$, where $T$ is tree, in terms of the order and maximum degree of the tree. We also find a sharp upper bound for $GA_2(G)$, where $G$ is a unicyclic graph, in terms of the order, maximum degree and girth of $G$. In addition, we characterize the trees and unicyclic graphs which achieve the upper bounds.","PeriodicalId":14545,"journal":{"name":"Iranian journal of mathematical chemistry","volume":"EC-2 1","pages":"279-287"},"PeriodicalIF":1.3,"publicationDate":"2018-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84487617","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-12-01DOI: 10.22052/IJMC.2018.143823.1381
Y. Zuo, Y. Tang, H. Deng
As highly discriminant distance-based topological indices, the Balaban index and the sum-Balaban index of a graph $G$ are defined as $J(G)=frac{m}{mu+1}sumlimits_{uvin E} frac{1}{sqrt{D_{G}(u)D_{G}(v)}}$ and $SJ(G)=frac{m}{mu+1}sumlimits_{uvin E} frac{1}{sqrt{D_{G}(u)+D_{G}(v)}}$, respectively, where $D_{G}(u)=sumlimits_{vin V}d(u,v)$ is the distance sum of vertex $u$ in $G$, $m$ is the number of edges and $mu$ is the cyclomatic number of $G$. They are useful distance-based descriptor in chemometrics. In this paper, we focus on the extremal graphs of spiro and polyphenyl hexagonal chains with respect to the Balaban index and the sum-Balaban index.
{"title":"The Extremal Graphs for (Sum-) Balaban Index of Spiro and Polyphenyl Hexagonal Chains","authors":"Y. Zuo, Y. Tang, H. Deng","doi":"10.22052/IJMC.2018.143823.1381","DOIUrl":"https://doi.org/10.22052/IJMC.2018.143823.1381","url":null,"abstract":"As highly discriminant distance-based topological indices, the Balaban index and the sum-Balaban index of a graph $G$ are defined as $J(G)=frac{m}{mu+1}sumlimits_{uvin E} frac{1}{sqrt{D_{G}(u)D_{G}(v)}}$ and $SJ(G)=frac{m}{mu+1}sumlimits_{uvin E} frac{1}{sqrt{D_{G}(u)+D_{G}(v)}}$, respectively, where $D_{G}(u)=sumlimits_{vin V}d(u,v)$ is the distance sum of vertex $u$ in $G$, $m$ is the number of edges and $mu$ is the cyclomatic number of $G$. They are useful distance-based descriptor in chemometrics. In this paper, we focus on the extremal graphs of spiro and polyphenyl hexagonal chains with respect to the Balaban index and the sum-Balaban index.","PeriodicalId":14545,"journal":{"name":"Iranian journal of mathematical chemistry","volume":"37 1","pages":"241-254"},"PeriodicalIF":1.3,"publicationDate":"2018-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85358796","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-09-01DOI: 10.22052/IJMC.2018.126298.1355
A. Yousefi, A. Iranmanesh, A. Dobrynin, A. Tehranian
The "forgotten topological index" or "F–index" has been introduced by Furtula and Gutman in 2015. The F–index of a (molecular) graph is defined as the sum of cubes of the vertex degrees of the graph. In this paper, we compute this topological index for some special graphs such as Wheel graph, Barbell graph and Friendship graph. Moreover, the effects on the F–index are observed when some operations such as edge switching, edge moving and edge separating are applied to the graphs. Finally, we investigate degeneracy of F–index for small graphs.
{"title":"The F–Index for some Special Graphs and some Properties of the F–Index","authors":"A. Yousefi, A. Iranmanesh, A. Dobrynin, A. Tehranian","doi":"10.22052/IJMC.2018.126298.1355","DOIUrl":"https://doi.org/10.22052/IJMC.2018.126298.1355","url":null,"abstract":"The \"forgotten topological index\" or \"F–index\" has been introduced by Furtula and Gutman in 2015. The F–index of a (molecular) graph is defined as the sum of cubes of the vertex degrees of the graph. In this paper, we compute this topological index for some special graphs such as Wheel graph, Barbell graph and Friendship graph. Moreover, the effects on the F–index are observed when some operations such as edge switching, edge moving and edge separating are applied to the graphs. Finally, we investigate degeneracy of F–index for small graphs.","PeriodicalId":14545,"journal":{"name":"Iranian journal of mathematical chemistry","volume":"88 1","pages":"213-225"},"PeriodicalIF":1.3,"publicationDate":"2018-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79452151","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-09-01DOI: 10.22052/IJMC.2018.141455.1378
Akbar Ali, S. Elumalai, S. Wang, D. Dimitrov
The reduced reciprocal Randic (RRR) index is a molecular structure descriptor (or more precisely, a topological index), which is useful for predicting the standard enthalpy of formation and normal boiling point of isomeric octanes. In this paper, a mathematical aspect of RRR index is explored, or more specifically, the graph(s) having minimum RRR index is/are identified from the collection of all n–vertex connected bicyclic graphs for n≥5. As a consequence, the best possible lower bound on the RRR index, for n–vertex connected bicyclic graphs is obtained when n≥5.
{"title":"On the Bicyclic Graphs with Minimum Reduced Reciprocal Randic Index","authors":"Akbar Ali, S. Elumalai, S. Wang, D. Dimitrov","doi":"10.22052/IJMC.2018.141455.1378","DOIUrl":"https://doi.org/10.22052/IJMC.2018.141455.1378","url":null,"abstract":"The reduced reciprocal Randic (RRR) index is a molecular structure descriptor (or more precisely, a topological index), which is useful for predicting the standard enthalpy of formation and normal boiling point of isomeric octanes. In this paper, a mathematical aspect of RRR index is explored, or more specifically, the graph(s) having minimum RRR index is/are identified from the collection of all n–vertex connected bicyclic graphs for n≥5. As a consequence, the best possible lower bound on the RRR index, for n–vertex connected bicyclic graphs is obtained when n≥5.","PeriodicalId":14545,"journal":{"name":"Iranian journal of mathematical chemistry","volume":"55 1","pages":"227-239"},"PeriodicalIF":1.3,"publicationDate":"2018-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74233717","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-09-01DOI: 10.22052/IJMC.2017.69915.1259
H. Ramane, V. B. Joshi, V. V. Manjalapur, S. D. Shindhe
The eccentricity of a vertex v of graph G is the largest distance between and any other vertex of a graph . The reciprocal complementary Wiener (RCW) index of is defined as, , where D is the diameter of G and is the distance between the vertices and . In this paper we have obtained bounds for the index in terms of eccentricities and given an algorithm to compute the index.
{"title":"On Reciprocal Complementary Wiener Index of a Graph","authors":"H. Ramane, V. B. Joshi, V. V. Manjalapur, S. D. Shindhe","doi":"10.22052/IJMC.2017.69915.1259","DOIUrl":"https://doi.org/10.22052/IJMC.2017.69915.1259","url":null,"abstract":"The eccentricity of a vertex v of graph G is the largest distance between and any other vertex of a graph . The reciprocal complementary Wiener (RCW) index of is defined as, , where D is the diameter of G and is the distance between the vertices and . In this paper we have obtained bounds for the index in terms of eccentricities and given an algorithm to compute the index.","PeriodicalId":14545,"journal":{"name":"Iranian journal of mathematical chemistry","volume":"108 1","pages":"201-212"},"PeriodicalIF":1.3,"publicationDate":"2018-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88302993","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-09-01DOI: 10.22052/ijmc.2018.126056.1353
M. Diudea
Received 1 April 2018 Accepted 24 April 2018 Published online 1 June 2018 Academic Editor: Ali Reza Ashrafi Design of some crystal and quasicrystal networks, based on rhombellane tiling, is presented. [1,1,1]Propellane, is a synthesized organic molecule; its hydrogenated form, the bicyclo[1.1.1]pentane, may be represented by the complete bipartite graph K2,3 which is the smallest rhombellane. Topology of translational and radial structures involving rhombellanes is described in terms of vertex symbol, connectivity sequence, ring sequence and map operations relating structures to their seeds. It is shown, by alternating sum of ranked substructures, that radial structures represent complex constructions of higher rank. Basic properties of rhombellanes, coloring included, are outlined.
{"title":"Rhombellanic Crystals and Quasicrystals","authors":"M. Diudea","doi":"10.22052/ijmc.2018.126056.1353","DOIUrl":"https://doi.org/10.22052/ijmc.2018.126056.1353","url":null,"abstract":"Received 1 April 2018 Accepted 24 April 2018 Published online 1 June 2018 Academic Editor: Ali Reza Ashrafi Design of some crystal and quasicrystal networks, based on rhombellane tiling, is presented. [1,1,1]Propellane, is a synthesized organic molecule; its hydrogenated form, the bicyclo[1.1.1]pentane, may be represented by the complete bipartite graph K2,3 which is the smallest rhombellane. Topology of translational and radial structures involving rhombellanes is described in terms of vertex symbol, connectivity sequence, ring sequence and map operations relating structures to their seeds. It is shown, by alternating sum of ranked substructures, that radial structures represent complex constructions of higher rank. Basic properties of rhombellanes, coloring included, are outlined.","PeriodicalId":14545,"journal":{"name":"Iranian journal of mathematical chemistry","volume":"39 1","pages":"167-178"},"PeriodicalIF":1.3,"publicationDate":"2018-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88437445","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-09-01DOI: 10.22052/IJMC.2018.94933.1306
Morteza Bisheh-Niasar, A. Saadatmandi, M. Akrami-Arani
Many problems in chemistry, nanotechnology, biology, natural science, chemical physics and engineering are modeled by two point boundary value problems. In general, analytical solution of these problems does not exist. In this paper, we propose a new class of high-order accurate methods for solving special second order nonlinear two point boundary value problems. Local truncation errors of these methods are discussed. To illustrate the potential of the new methods, we apply them for solving some well-known problems, including Troesch’s problem, Bratu’s problem and certain singularly perturbed problem. Bratu’s problem and Troech’s problems, may be used to model some chemical reaction-diffusion and heat transfer processes. We also compare the results of this work with some existing results in the literature and show that the new methods are efficient and applicable.
{"title":"A new family of high-order difference schemes for the solution of second order boundary value problems","authors":"Morteza Bisheh-Niasar, A. Saadatmandi, M. Akrami-Arani","doi":"10.22052/IJMC.2018.94933.1306","DOIUrl":"https://doi.org/10.22052/IJMC.2018.94933.1306","url":null,"abstract":"Many problems in chemistry, nanotechnology, biology, natural science, chemical physics and engineering are modeled by two point boundary value problems. In general, analytical solution of these problems does not exist. In this paper, we propose a new class of high-order accurate methods for solving special second order nonlinear two point boundary value problems. Local truncation errors of these methods are discussed. To illustrate the potential of the new methods, we apply them for solving some well-known problems, including Troesch’s problem, Bratu’s problem and certain singularly perturbed problem. Bratu’s problem and Troech’s problems, may be used to model some chemical reaction-diffusion and heat transfer processes. We also compare the results of this work with some existing results in the literature and show that the new methods are efficient and applicable.","PeriodicalId":14545,"journal":{"name":"Iranian journal of mathematical chemistry","volume":"1 1","pages":"187-199"},"PeriodicalIF":1.3,"publicationDate":"2018-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79608051","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：