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Match-Communications in Mathematical and in Computer Chemistry最新文献

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Mathematical Investigations of a Kinetic Model for Glycerol Hydrogenolysis Via Heterogeneous Catalysis 多相催化甘油氢解动力学模型的数学研究
IF 2.6 2区 化学
Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-01-01 DOI: 10.46793/match.88-2.437n
T. Ndlovu, Mzamo L. Shozi, F. D. da Costa
{"title":"Mathematical Investigations of a Kinetic Model for Glycerol Hydrogenolysis Via Heterogeneous Catalysis","authors":"T. Ndlovu, Mzamo L. Shozi, F. D. da Costa","doi":"10.46793/match.88-2.437n","DOIUrl":"https://doi.org/10.46793/match.88-2.437n","url":null,"abstract":"In this paper we report on some mathematical investigations of the chemical process for the hydrogenolysis of glycerol over a heterogeneous metal catalyst. The main interest of this process is related to the fact that glycerol is produced as a by-product in the production of biodiesel in huge amounts that are expected to exceed the projected demands. This makes the sustainability of biodiesel production depend on the conversion of the glycerol into useful products hence it is a desirable goal to have effective conversion methods. A reaction model from literature is used to derive a system of ordinary differential equations (ODE) which is then analysed using methods from qualitative analysis of ODEs. Numerical solutions of the system are simulated to try and find out the solution’s behaviour in the chemistry point of view. It was found that all solutions of the model converge to some stable limit point in a 2-dimensional plane in the positive cone of the phase space, and the limit point depends on the values of rate constants as well as on the hydrogen to glycerol initial ratios. Even though the results are based on a specific kinetic model, it is hoped that they may help in providing tools for better understanding and description of the reaction.","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":"15 1","pages":""},"PeriodicalIF":2.6,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88034644","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Steiner Wiener Index of the Square of Graphs 图方的Steiner Wiener指数
IF 2.6 2区 化学
Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-01-01 DOI: 10.46793/match.88-1.219c
Daqian Chai, Xinhui An, Baoyindureng Wu
{"title":"Steiner Wiener Index of the Square of Graphs","authors":"Daqian Chai, Xinhui An, Baoyindureng Wu","doi":"10.46793/match.88-1.219c","DOIUrl":"https://doi.org/10.46793/match.88-1.219c","url":null,"abstract":"","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":"39 1","pages":""},"PeriodicalIF":2.6,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86215161","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Deep Forest-Based Intelligent Yield Predicting of Buchwald-Hartwig Coupling Reaction 基于深度森林的Buchwald-Hartwig偶联反应智能产率预测
IF 2.6 2区 化学
Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-01-01 DOI: 10.46793/match.88-1.005m
Xuechun Mu, Jing Dong, Lichao Peng, Xiaohui Yang
{"title":"Deep Forest-Based Intelligent Yield Predicting of Buchwald-Hartwig Coupling Reaction","authors":"Xuechun Mu, Jing Dong, Lichao Peng, Xiaohui Yang","doi":"10.46793/match.88-1.005m","DOIUrl":"https://doi.org/10.46793/match.88-1.005m","url":null,"abstract":"Buchwald-Hartwig coupling reaction is widely used in organic chemical synthesis, yield prediction is particularly important. In 2018, Science reported a yield prediction method based on random forest, but this method lacks feature learning. Therefore, an intelligent prediction and analysis method of coupling reaction yield based on deep forest is proposed. Combined with the advantages of deep learning and ensemble learning, the new deep model in the form of non-neural network is explored, which has good characterization learning ability and low difficulty in adjusting parameters, realizes the efficient prediction of chemical reaction, and analyzes the factors that have a significant impact on the prediction of reaction yield.","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":"32 1","pages":""},"PeriodicalIF":2.6,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89514178","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
McClelland-Type Upper Bounds for Graph Energy 图能量的mcclelland型上界
IF 2.6 2区 化学
Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-01-01 DOI: 10.46793/match.88-1.141m
I. Milovanovic, E. Milovanovic, S. Altindag, M. Matejic
{"title":"McClelland-Type Upper Bounds for Graph Energy","authors":"I. Milovanovic, E. Milovanovic, S. Altindag, M. Matejic","doi":"10.46793/match.88-1.141m","DOIUrl":"https://doi.org/10.46793/match.88-1.141m","url":null,"abstract":"Let G be a simple graph of order n, without isolated vertices. An important spectrum–based graph invariant is the graph energy. In this paper, we obtain several new upper bounds of the McClelland type on graph energy and characterize graphs for which these bounds are best possible. The bounds represent generalization and improvement of some known results from the literature.","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":"97 1","pages":""},"PeriodicalIF":2.6,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85765716","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Enumerating Possible Molecular Formulae in Mass Spectrometry Using a Generating Function Based Method 使用基于生成函数的方法枚举质谱中可能的分子式
IF 2.6 2区 化学
Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-01-01 DOI: 10.46793/match.88-2.321l
Sean Li, B. Bohman, D. Jayatilaka
{"title":"Enumerating Possible Molecular Formulae in Mass Spectrometry Using a Generating Function Based Method","authors":"Sean Li, B. Bohman, D. Jayatilaka","doi":"10.46793/match.88-2.321l","DOIUrl":"https://doi.org/10.46793/match.88-2.321l","url":null,"abstract":"What molecular formulae correspond to a given mass M? Here, we address this problem - the compomer problem of mass spectrometry. We describe, implement, and test a straightforward and practical aufbau algorithm which leads to the molecular formula tree from which all possible solutions may be obtained. The algorithm was inspired from the generating function method used in combinatorics, to count the number of compomers. The molecular formula tree can be generated in linear time with regards to the number of elements N, and in quadratic time with respect to the mass M; and we demonstrate that the memory requirements do not exceed that of a standard laptop for the formula of a small molecule, say about 10 elements and a mass of 1000 Da. Nevertheless, we still discuss and demonstrate how a range of heuristics can be used to mitigate the memory requirements.","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":"210 1","pages":""},"PeriodicalIF":2.6,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88550258","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
BOOK REVIEW "Irregularity in Graphs" by Akbar Ali, Gary Chartrand and Ping Zhang 书评:Akbar Ali, Gary Chartrand和张平的《图中的不规则性》
IF 2.6 2区 化学
Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-01-01 DOI: 10.46793/match.88-1.233r
T. Réti
{"title":"BOOK REVIEW \"Irregularity in Graphs\" by Akbar Ali, Gary Chartrand and Ping Zhang","authors":"T. Réti","doi":"10.46793/match.88-1.233r","DOIUrl":"https://doi.org/10.46793/match.88-1.233r","url":null,"abstract":"","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":"9 1","pages":""},"PeriodicalIF":2.6,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81434822","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
ZZ Polynomials of Regular m-tier Benzenoid Strips as Extended Strict Order Polynomials of Associated Posets Part 2. Guide to Practical Computation 正则m层苯条的ZZ多项式作为相关偏集的扩展严格阶多项式。第2部分。实用计算指引
IF 2.6 2区 化学
Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-01-01 DOI: 10.46793/match.88-1.109l
Johanna Langner, H. Witek
{"title":"ZZ Polynomials of Regular m-tier Benzenoid Strips as Extended Strict Order Polynomials of Associated Posets Part 2. Guide to Practical Computation","authors":"Johanna Langner, H. Witek","doi":"10.46793/match.88-1.109l","DOIUrl":"https://doi.org/10.46793/match.88-1.109l","url":null,"abstract":"","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":"69 1","pages":""},"PeriodicalIF":2.6,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73253234","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
Computing the Number of k-Matchings in Benzenoid Chains 苯类链中k-匹配数的计算
IF 2.6 2区 化学
Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-01-01 DOI: 10.46793/match.88-1.079o
M. Oz, I. N. Cangul
{"title":"Computing the Number of k-Matchings in Benzenoid Chains","authors":"M. Oz, I. N. Cangul","doi":"10.46793/match.88-1.079o","DOIUrl":"https://doi.org/10.46793/match.88-1.079o","url":null,"abstract":"","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":"8 1","pages":""},"PeriodicalIF":2.6,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73101377","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Disproving a Conjecture on PI-Index of Graphs 关于图的pi指数的一个猜想的反证
IF 2.6 2区 化学
Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-01-01 DOI: 10.46793/match.88-1.199m
Gang Ma, Jianfeng Wang
{"title":"Disproving a Conjecture on PI-Index of Graphs","authors":"Gang Ma, Jianfeng Wang","doi":"10.46793/match.88-1.199m","DOIUrl":"https://doi.org/10.46793/match.88-1.199m","url":null,"abstract":"","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":"5 1","pages":""},"PeriodicalIF":2.6,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82558236","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Wiener Index of Families of Unicyclic Graphs Obtained From a Tree 树上单环图族的Wiener索引
IF 2.6 2区 化学
Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-01-01 DOI: 10.46793/match.88-2.461d
A. Dobrynin
{"title":"Wiener Index of Families of Unicyclic Graphs Obtained From a Tree","authors":"A. Dobrynin","doi":"10.46793/match.88-2.461d","DOIUrl":"https://doi.org/10.46793/match.88-2.461d","url":null,"abstract":"","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":"1 1","pages":""},"PeriodicalIF":2.6,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90355878","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
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