Journal of Mathematical Chemistry最新文献_第5页

Highly accurate atomic Hartree–Fock calculations by algebraic evaluation of two-electron integrals over Lambda functions 通过Lambda函数上的双电子积分的代数评估进行高精度的原子Hartree-Fock计算

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-06-20 DOI: 10.1007/s10910-026-01805-5

Shigeyoshi Yamamoto, Yasuyo Hatano

{"title":"Highly accurate atomic Hartree–Fock calculations by algebraic evaluation of two-electron integrals over Lambda functions","authors":"Shigeyoshi Yamamoto, Yasuyo Hatano","doi":"10.1007/s10910-026-01805-5","DOIUrl":"10.1007/s10910-026-01805-5","url":null,"abstract":"<div><p>Lambda functions constitute a Laguerre-type basis that supports highly accurate atomic structure calculations. While 150-term quadruple-precision expansions yield 30-digit Hartree–Fock energies for atoms up to the third period, heavier atoms require larger expansions, placing the computational bottleneck on two-electron integral evaluation. The algebraic framework developed by Zamastil et al. [18] for Coulomb Sturmians and the su(1,1)-based recurrence formalism for Lambda functions of McCoy and Caprio [26] were extended to formulate two-electron integrals over Lambda functions and to implement a quadruple-precision computer program. However, when the number of expansion terms exceeds 100, deterioration in numerical accuracy became significant. This problem was overcome by substituting multiple-precision arithmetic for quadruple-precision arithmetic in the numerically unstable step. The revised implementation achieves a significant speedup over our previous Gauss–Laguerre quadrature-based program and has enabled a 250-term Hartree–Fock calculation for radon with 25-digit accuracy. The theoretical derivation and computational results are presented.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"64 6","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148281610","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Emerging trends in nanomaterial synthesis: focus on carbon-based nanostructures for diverse applications-a review 纳米材料合成的新趋势：聚焦于碳基纳米结构的不同应用

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-06-16 DOI: 10.1007/s10910-026-01801-9

Sandeep Kumar Verma, Narendra Prasad Tripathi, Shiv Pratap Singh

引用次数: 0

Concealed relations between vertex-degree-based topological indices 基于顶点度的拓扑指标之间的隐藏关系

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-06-10 DOI: 10.1007/s10910-026-01799-0

Ivan Gutman, Jibonjyoti Buragohain, Gasper George Nyauli

引用次数: 0

An efficient solution technique for fractional integro-differential equations modeling chemical phenomena 一种模拟化学现象的分数阶积分微分方程的有效解法

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-05-28 DOI: 10.1007/s10910-026-01800-w

Anupam, Amit K. Barnwal, Randhir Singh

{"title":"An efficient solution technique for fractional integro-differential equations modeling chemical phenomena","authors":"Anupam, Amit K. Barnwal, Randhir Singh","doi":"10.1007/s10910-026-01800-w","DOIUrl":"10.1007/s10910-026-01800-w","url":null,"abstract":"<div><p>Fractional integro-differential equations serve as powerful mathematical tools that model complex real-world phenomena with memory effects and non-local dependencies, providing superior accuracy over traditional integer-order models across diverse fields, including physics, chemistry, biology, engineering, and finance. In this work, we propose an efficient numerical method for approximating the solution of second-order fractional integro-differential equations. The approach reformulates the original problem into a real-valued functional using the least-squares technique. Minimizing this functional then yields the numerical solution to the considered problem. We assess the accuracy of the proposed method by applying it to several benchmark test problems and comparing the results with those of existing techniques, including the Haar wavelet method, the fractional iteration method, the <span>(C^3)</span>-spline method, and the reproducing kernel least-squares method. The findings indicate that the proposed approach achieves higher accuracy than these existing methods. To demonstrate the broad applicability of the proposed approach, we solve the well-known Bagley-Torvik equation, can be regarded as a special case of the our proposed problem. Furthermore, we have conducted a thorough analysis of error estimation and the existence and uniqueness of the solution, thereby providing strong theoretical support for our numerical strategy.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"64 6","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148173604","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Chaos dynamics and pyragas control in a three-variable chemical reaction system 三变量化学反应系统的混沌动力学与pyragas控制

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-05-27 DOI: 10.1007/s10910-026-01797-2

Gabrielle Oliveira da Silva, Henrique Antonio Mendonça Faria, Fabio Roberto Chavarette

{"title":"Chaos dynamics and pyragas control in a three-variable chemical reaction system","authors":"Gabrielle Oliveira da Silva, Henrique Antonio Mendonça Faria, Fabio Roberto Chavarette","doi":"10.1007/s10910-026-01797-2","DOIUrl":"10.1007/s10910-026-01797-2","url":null,"abstract":"<div><p>Nonlinear dynamics and chaotic phenomena are inherent in many complex chemical and biochemical systems, and their effective control is crucial for optimizing industrial processes. However, the proficient management of chaotic regimes and a comprehensive understanding of dynamic transitions in models featuring autocatalysis and saturation terms remain significant challenges. This study investigated the nonlinear behavior of a three-dimensional chemical model, aiming to identify chaotic regimes and apply an effective control strategy for their suppression. The dynamics of this model, which describes the temporal evolution of three intermediate species coupled by autocatalysis and Michaelis–Menten type saturation terms, were qualitatively analyzed through bifurcation diagrams and quantitatively by Lyapunov exponents. Pyragas’ Time-Delayed Auto-Synchronization (TDAS) method was non-invasively applied to stabilize unstable periodic orbits. The results revealed a classical route to chaos via period-doubling bifurcations and exhibited extreme sensitivity to initial conditions. Simulations confirmed the effectiveness of TDAS in regularizing the system’s dynamics, successfully stabilizing unstable periodic orbits, and rendering the behavior predictable without altering the intrinsic structure of the system. This study enhances the design and operation of industrial processes, as the identification of chaotic regimes and their transition routes allows for avoiding undesirable operating conditions and maintaining stable oscillatory regimes, thereby increasing safety, reproducibility, and efficiency. The findings are relevant for nonlinear chemical and biochemical reactions in continuous reactors and complex catalytic systems.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"64 6","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10910-026-01797-2.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148173469","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

On accuracies of approximate bound state solutions of Dirac equation with spherically symmetric potentials 具有球对称势的Dirac方程近似束缚态解的精度

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-05-20 DOI: 10.1007/s10910-026-01782-9

Sharda Kumari, Sourav Roy, M. M. Panja, B. Talukdar

引用次数: 0

Tight upper and lower bounds to the eigenvalues and critical parameters of a double well 双井特征值和临界参数的紧上界和下界

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-05-18 DOI: 10.1007/s10910-026-01795-4

Francisco M. Fernández

引用次数: 0

Third order methods for multiple roots of nonlinear equations with applications 非线性方程多根的三阶方法及其应用

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-05-18 DOI: 10.1007/s10910-026-01792-7

Changbum Chun, Beny Neta

{"title":"Third order methods for multiple roots of nonlinear equations with applications","authors":"Changbum Chun, Beny Neta","doi":"10.1007/s10910-026-01792-7","DOIUrl":"10.1007/s10910-026-01792-7","url":null,"abstract":"<div><p>Several third-order iterative methods for finding multiple roots of nonlinear equations are developed and systematically compared with well-known existing schemes. The proposed approach is based on a flexible framework that generates candidate methods through different choices of correction terms in the Taylor expansion. These methods leverage knowledge of the root multiplicity and include generalizations of Newton, Halley, and Euler–Cauchy-type methods. Both qualitative and quantitative analyses are conducted. Basins of attraction are employed to visualize convergence behavior in the complex plane, while metrics such as iteration count, divergence rate, and computational efficiency are systematically recorded. Although the framework can generate many candidate schemes, only a subset of them exhibits competitive numerical performance. Among the methods considered, several demonstrate performance comparable to classical approaches, and one method consistently achieves the best overall performance, including the shortest average CPU time across the tested examples. The results indicate that careful parameter selection within the proposed iterative framework can lead to effective methods for solving nonlinear equations with multiple roots. Possible applications include engineering models such as supersonic flow and complex fluid modeling, as illustrated by the chemical engineering examples considered in this work.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"64 6","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147959213","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Comment on “Modified (ell )-states of diatomic molecules subject to central potentials plus an angle-dependent potential” 对“中心势加角相关势作用下双原子分子的修正(ell ) -态”的评论

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-05-18 DOI: 10.1007/s10910-026-01796-3

Francisco M. Fernández

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A high-order numerical method for solving a time-fractional diffusion equation in two dimensions 求解二维时间分数扩散方程的高阶数值方法

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-05-13 DOI: 10.1007/s10910-026-01788-3

Pradip Roul, Jyoti Yadav

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