检索结果-南通市图书馆

Modeling Gas Chromatographic Retention indices of Oxygen-containing Compounds by Novel Atom-type topological indices

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Chinese Journal of Chemical Physics 2006年第3期19卷 243-247页

作者： Xiao-fang Hu Chun-hui Lu Chun-sheng Yin School of Environmental Science and Engineering Shanghai Jiaotong University Shanghai 200240 China

Quantitative structure-retention relationship （QSRR） model for the estimation of retention indices （RIs） of 39 oxygen-containing compounds containing ketones and esters was established by our newly introduced distance-based atom-type indices DAI. The useful application of the novel DAI indices has been demonstrated by developing accurate predictive equations for gas chromatographic retention indices. The statistical results of the multiple linear regression for the final model are τ=0.9973 and s=8.23. Furthermore, an external test set of 10 oxo-containing compounds can be accurately predicted with the final equation giving the following statistical results： τpred：0.9966 and spred=8.56.

关键词： topological indices Retention indices Oxygen-containing compounds

A Study of Cellular Neural Networks with Vertex-Edge topological Descriptors

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

Computers, Materials & Continua 2022年第2期70卷 3433-3447页

作者： Sadia Husain Muhammad Imran Ali Ahmad Yasir Ahmad Kashif Elahi Country College of Computer Science&Information Technology Jazan UniversityJazanSaudi Arabia Department of Mathematical Sciences United Arab Emirates UniversityAl AinUnited Arab Emirates Deanship of E-learning and Information Technology Jazan UniversityJazanSaudi Arabia

The CellularNeuralNetwork(CNN)has various parallel processing applications,image processing,non-linear processing,geometric maps,highspeed *** is an analog paradigm,consists of an array of cells that are interconnected *** can be arranged in different *** cell has an input,a state,and an *** cellular neural network allows cells to communicate with the neighbor cells *** can be represented graphically;cells will represent by vertices and their interconnections will represent by *** chemical graph theory,topological descriptors are used to study graph structure and their biological *** is a single value that characterizes the whole *** this article,the vertex-edge topological descriptors have been calculated for cellular neural *** can be used for cellular neural network of any *** will enhance the applications of cellular neural network in image processing,solving partial differential equations,analyzing 3D surfaces,sensory-motor organs,and modeling biological vision.

关键词： Cellular neural networks degree topological indices

Simulation of ^(13)C NMR chemical shifts of carbinol carbon atoms using quantitative structure-spectrum relationships

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Journal of Central South University 2011年第2期18卷 323-330页

作者：戴益民黄可龙李浔曹忠朱志平杨道武 School of Chemistry and Chemical Engineering Central South University Hunan Provincial Key Laboratory of Materials Protection for Electric Power and Transportation Changsha University of Science and Technology

A quantitative structure-spectrum relationship (QSSR) model was developed to simulate 13C nuclear magnetic resonance (NMR) spectra of carbinol carbon atoms for 55 alcohols. The proposed model,using multiple linear regression,contained four descriptors solely extracted from the molecular structure of compounds. The statistical results of the final model show that R2= 0.982 4 and S=0.869 8 (where R is the correlation coefficient and S is the standard deviation). To test its predictive ability,the model was further used to predict the 13C NMR spectra of the carbinol carbon atoms of other nine compounds which were not included in the developed model. The average relative errors are 0.94% and 1.70%,respectively,for the training set and the predictive set. The model is statistically significant and shows good stability for data variation as tested by the leave-one-out (LOO) cross-validation. The comparison with other approaches also reveals good performance of this method.

关键词： carbinol carbon atom ^13C nuclear magnetic resonance chemical shift topological indices quantitative structure-spectroscopy relationship

Comparative Study of Valency-Based topological Descriptor for Hexagon Star Network

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

Computer Systems Science & Engineering 2021年第2期36卷 293-306页

作者： Ali N.A.Koam Ali Ahmad M.F.Nadeem Department of Mathematics College of ScienceJazan UniversityNew CampusJazan2097Saudi Arabia College of Computer Science&Information Technology Jazan University JazanSaudi Arabia Department of Mathematics COMSATS University IslamabadLahore CampusLahore54000Pakistan

A class of graph invariants referred to today as topological indices are inefficient progressively acknowledged by scientific experts and others to be integral assets in the depiction of structural *** structure of an interconnection network can be represented by a *** the network,vertices represent the processor nodes and edges represent the links between the processor *** invariants play a vital feature in graph theory and distinguish the structural properties of graphs and networks.A topological descriptor is a numerical total related to a structure that portray the topology of structure and is invariant under structure *** are various uses of graph theory in the field of basic *** main notable utilization of a topological descriptor in science was by Wiener in the investigation of paraffin breaking *** this paper we study the topological descriptor of a newly design hexagon star *** preciously,we have computed variation of the Randic0 R0,fourth Zagreb M4,fifth Zagreb M5,geometric-arithmetic GA;atom-bond connectivity ABC;harmonic H;symmetric division degree SDD;first redefined Zagreb,second redefined Zagreb,third redefined Zagreb,augmented Zagreb AZI,Albertson A;Irregularity measures,Reformulated Zagreb,and forgotten topological descriptors for hexagon star *** the analysis of the quantitative structure property relationships(QSPRs)and the quantitative structure activity relationships(QSARs),graph invariants are important tools to approximate and predicate the properties of the biological and chemical *** also gave the numerical and graphical representations comparisons of our different results.

关键词： topological indices degree-based index hexagon star network

Vertex-Edge Degree Based indices of Honey Comb Derived Network

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Computer Systems Science & Engineering 2022年第1期40卷 247-258页

作者： Muhammad Ibrahim Sadia Husain Nida Zahra Ali Ahmad Centre for Advanced Studies in Pure and Applied Mathematics Bahauddin Zakariya UniversityMultanPakistan College of Computer Sciences and Information Technology Jazan UniversityJazanSaudi Arabia

Chemical graph theory is a branch of mathematics which combines graph theory and *** reaction network theory is a territory of applied mathematics that endeavors to display the conduct of genuine compound *** pulled the research community due to its applications in theoretical and organic chemistry since ***,it also increases the interest the mathematicians due to the interesting mathematical structures and problems are *** structure of an interconnection network can be represented by a *** the network,vertices represent the processor nodes and edges represent the links between the processor *** invariants play a vital feature in graph theory and distinguish the structural properties of graphs and *** this paper,we determined the newly introduced topological indices namely,first ve-degree Zagreb?index,first ve-degree Zagreb?index,second ve-degree Zagreb index,ve-degree Randic index,ve-degree atom-bond connectivity index,ve-degree geometric-arithmetic index,ve-degree harmonic index and ve-degree sum-connectivity index for honey comb derived *** the analysis of the quantitative structure property relationships(QSPRs)and the quantitative structure-activity relationships(QSARs),graph invariants are important tools to approximate and predicate the properties of the biological and chemical ***,we give the numerical and graphical representation of our outcomes.

关键词： Honey comb derived network ev-degree topological indices

Some topological Values of Supramolecular Chain of Different Complexes of N-Salicylidene-L-Valine

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Computer Modeling in Engineering & Sciences 2023年第8期136卷 1899-1916页

作者： Yonghong Liu Muhammad Waheed Umair Saleem Muhammad Kamran Jamil Muhammad Naveed Mohammad Reza Farahani School of Computer Science Chengdu UniversityChengduChina Punjab School Education Department Govt Higher Secondary School Nangal Sahdan MuridkeSheikhupuraPakistan Muslim Model Girls Higher Secondary School Zafarwal NarowalPakistan Department of Mathematics Riphah International UniversityLahorePakistan School of Packaging Michigan State UniversityEast LansingUSA Department of Mathematics Iran University of Science and Technology(IUST)NarmakTehranIran

L-valine is a glycogen-type amino acid regarded among the necessary mammalian amino *** is an amino acid that is essential for protein synthesis.N-salicylidene-L-valine is gaining a lot of attention because of its unique structure and increased catalytic and cytotoxic *** explore the chain of supramolecular dialkyltin N-salicylidene-L-valine complexes 2,3,and 4 to learn more about this structure and its features regarding topological *** computed the first and second Randi′c index,harmonic index,sum-connectivity index,atom-bond-connectivity index,geometric arithmetic index and reduced reciprocal Randi′c index of Supramolecular Chain of Different Complexes of ***,we present an analysis of such structures using specific examples,as well as a comparison of topological indices.

关键词： Molecular compounds supramolecular chains topological indices

On Vertex-Edge-Degree topological Descriptors for Certain Crystal Networks

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Computer Systems Science & Engineering 2022年第3期40卷 835-850页

作者： Sadia Husain Fouad A.Abolaban Ali Ahmad Muhammad Ahsan Asim Yasir Ahmad College of Computer Sciences and Information Technology Jazan UniversitySaudi Arabia King Abdulaziz University College of EngineeringNuclear Engineering DepartmentJeddah21589Saudi Arabia

Due to the combinatorial nature of graphs they are used easily in pure sciences and social *** dynamical arrangement of vertices and their associated edges make them flexible(like liquid)to attain the shape of any physical structure or phenomenon *** the field of ICT they are used to reflect distributed component and communication among *** chemistry is another interesting domain of applied mathematics that endeavors to display the structure of compounds that are formed in result of chemical *** area attracts the researchers due to its applications in theoretical and organic *** also inspires the mathematicians due to involvement of mathematical *** or irregular bonding ability of molecules and their formation of chemical compounds can be analyzed using atomic valences(vertex degrees).Pictorial representation of these compounds helps in identifying their properties by computing different graph invariants that is really considered as an application of graph *** paper reflects the work on topological indices such as ev-degree Zagreb index,the first ve-degree Zagrebindex,the first ve-degree Zagrebindex,the second ve-degree Zagreb index,ve-degree Randic index,the ev-degree Randic index,the ve-degree atom-bond connectivity index,the ve-degree geometric-arithmetic index,the ve-degree harmonic index and the ve-degree sum-connectivity index for crystal structural networks namely,bismuth tri-iodide and lead *** this article we have determine the exact values of ve-degree and ev-degree based topological descriptors for crystal networks.

关键词： ev-degree ve-degree topological indices crystal networks

On Some Ev-Degree and Ve-Degree Dependent indices of Benes Network and Its Derived Classes

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Computer Modeling in Engineering & Sciences 2023年第5期135卷 1685-1699页

作者： Wenhu Wang Hibba Arshad Asfand Fahad Imran Javaid School of Software Pingdingshan UniversityPingdingshanChina College of Computing and Information Technologies National UniversityManilaPhilippines Henan International Joint Laboratory for Multidimensional Topology and Carcinogenic Characteristics Analysis of Atmospheric Particulate Matter PM2.5 PingdingshanChina Centre for Advanced Studies in Pure and Applied Mathematics Bahauddin Zakariya UniversityMultanPakistan

One of the most recent developments in the field of graph theory is the analysis of networks such as Butterfly networks,Benes networks,Interconnection networks,and David-derived networks using graph theoretic *** topological indices(TIs)have been widely used as graph invariants among various graph theoretic *** structure activity relationships(QSAR)and quantitative structure property relationships(QSPR)need the use of *** structure-based parameters,such as the degree and distance of vertices in graphs,contribute to the determination of the values of *** other recently introduced novelties,the classes of ev-degree and ve-degree dependent TIs have been extensively explored for various graph *** current research focuses on the development of formulae for different ev-degree and ve-degree dependent TIs for s−dimensional Benes network and certain networks derived from *** the end,a comparison between the values of the TIs for these networks has been presented through graphical tools.

关键词： topological indices ev-degree ve-degree butterfly network benes network

Estimation of Stability Constants of Copper（Ⅱ） Complexes with a-Amino Acids Using Connectivity Index 3xV, Common Model for the Binary and Ternary Complexes

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Chinese Journal of Chemistry 2011年第9期29卷 1800-1804页

作者： Milicevic, Ante Raos, Nenad Institute for Medical Research and Occupational Health Ksaverska c. 2 P. O. Box 291 HR-I O001 Zagreb Croatia

Models for estimation of the first （K1）, second （K2）, and overall stability constant （β2） of copper（II） chelates with naturally occurring amino acids, based on the valence connectivity index of the 3rd order （3Xr）, were improved by introduction of a square term and a new graph representation for mono-complexes （MLCor）. The models gave SE = 0.07, 0.05--0.07 and 0.05--0.08 for lg Ki, lg K2 and lg ,62 constants, respectively; models that encompass both bi- nary and ternary bis-complexes included indicator variable. We also validated our models on the test set which in- cluded two mono-, two binary and two ternary Cu（II） chelates with a-aminobutanoic acid and a-aminopentanoic acid, not included into the calibration. The absolute differences between experimental and predicted stability con- stants were in the range of 0.01--0.16.

关键词： copper(Ⅱ) chelate regression models topological indices computational chemistry molecular model-ing