Journal of Mathematical Chemistry最新文献_第8页

Corroboration of the shape by parameter estimations in the derivative fast Padé transform with applications to ovarian MRS 导数快速pad<s:1>变换中参数估计的形状佐证及其在卵巢MRS中的应用

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-01-19 DOI: 10.1007/s10910-025-01771-4

Dževad Belkić, Karen Belkić

{"title":"Corroboration of the shape by parameter estimations in the derivative fast Padé transform with applications to ovarian MRS","authors":"Dževad Belkić, Karen Belkić","doi":"10.1007/s10910-025-01771-4","DOIUrl":"10.1007/s10910-025-01771-4","url":null,"abstract":"<div><p>The non-parametric and parametric derivative fast Padé transform (dFPT) were applied to time signals encoded by in vitro magnetic resonance spectroscopy (MRS) from benign and malignant ovarian cyst fluid. Several chemical shift regions in which diagnostically-important metabolites resonate were scrutinized. Consecutive derivative orders were inspected until convergence was attained, with concordance between the two versions of the dFPT. In most of the examined chemical shift regions, this occurred with the third derivative order, which was sufficient for the resonances to appear as tall, thin peaks, emerging from an entirely flat baseline with clearly identifiable integration limits. Thereby, the prominent lactate doublet resonating at <span>(sim )</span>1.41 parts per million (ppm), as well as many other, much less abundant, surrounding metabolites could be unambiguously identified and quantified. This was likewise the case for numerous other recognized and potential cancer biomarkers in the other examined aliphatic chemical shift regions. In the extremely dense spectral region below <span>(sim)</span>1.0 ppm, heretofore presenting major assessment difficulties in reported in vitro MRS studies, convergence was attained at <span>((m=4))</span>. Besides the demonstrated concordance of the two completely different computational algorithms, the present results are fully amenable to clinical interpretation. This is an essential precondition to justify further application of the dFPT to urgent clinical problems such as timely and accurate ovarian cancer detection via MRS.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"64 2","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-01-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10910-025-01771-4.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145996624","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

General construction strategy for carbon nanotube heterojunctions with two arbitrary chiral vectors that contain only a single pentagon-heptagon pair 碳纳米管异质结的一般构造策略与两个任意手性向量，只包含一个五边形-七边形对

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-01-10 DOI: 10.1007/s10910-025-01774-1

Hou-Hsun Ho, Chern Chuang, Bih-Yaw Jin

{"title":"General construction strategy for carbon nanotube heterojunctions with two arbitrary chiral vectors that contain only a single pentagon-heptagon pair","authors":"Hou-Hsun Ho, Chern Chuang, Bih-Yaw Jin","doi":"10.1007/s10910-025-01774-1","DOIUrl":"10.1007/s10910-025-01774-1","url":null,"abstract":"<div><p>Carbon nanotubes (CNTs) exhibit tunable electronic and structural properties based on their chiral indices, making them versatile for nanoscale applications. The electronic behavior at CNT junctions is particularly significant, prompting a theoretical exploration of their geometric foundations. The Contub algorithm, designed to connect CNTs with arbitrary chiral vectors, identifies the positioning of pentagon and heptagon defects. Despite its theoretical efficiency, the geometrical interpretation of how chiral vectors relate to defect positions remain unclear. In this study, we introduce a unified geometric framework based on carbon nanocones (CNCs). This approach maps all possible chiral indices onto a CNC, providing a direct visual guide to defect positions. We show that all junctions can be systematically classified into two fundamental types: Type I (cone-mediated) and Type II (mitered pipe), with the former recovering the known conical junctions and the latter addressing the limiting cases where cone-based constructions fail. A phase diagram based on the relative diameter difference (<span>(eta)</span>) and the angle between chiral vectors (<span>(phi)</span>) not only classifies all possible connections but, crucially, provides an analytical boundary that separates the regime of each junction type.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"64 1","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145930363","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

A Fourier–Legendre spectral collocation method for the Cauchy–Navier equations in irregular annular domains 不规则环域Cauchy-Navier方程的Fourier-Legendre谱配置方法

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-01-08 DOI: 10.1007/s10910-025-01775-0

Peibei Wang, Chuan Wang, Zhongqing Wang

引用次数: 0

A family of multi-step vectorial iterative methods for solving nonlinear systems 求解非线性系统的一组多步矢量迭代方法

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2026-01-03 DOI: 10.1007/s10910-025-01770-5

Munish Kansal, Litika Rani

{"title":"A family of multi-step vectorial iterative methods for solving nonlinear systems","authors":"Munish Kansal, Litika Rani","doi":"10.1007/s10910-025-01770-5","DOIUrl":"10.1007/s10910-025-01770-5","url":null,"abstract":"<div><p>In this work, we develop multi-step vectorial iterative schemes for solving nonlinear systems, achieving fourth and sixth-order convergence. The proposed methods are designed to minimize computational costs by employing a single inverse operator and reducing the number of functional evaluations per iteration. Furthermore, we generalize the sixth-order three-step scheme into a <span>((q+1))</span>-step family, increasing the convergence order to <span>(2q+2)</span>. While standard local convergence analysis based on Taylor series expansion is common, it limits applicability as it requires the use of higher-order derivatives. To overcome this limitation, our theoretical analysis is conducted in a Banach space setting and relies solely on first-order derivatives. The existence of a unique solution is guaranteed within a specific domain, whose radius of convergence is formally obtained using Lipschitz constants. A detailed computational complexity analysis confirms the superior efficiency of our methods compared to existing approaches. Numerical experiments on different problems demonstrate significantly improved performance, while stability is validated through basins of attraction in the complex plane.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"64 1","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145929911","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

Hitting time index of trees 命中树的时间指数

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2025-12-29 DOI: 10.1007/s10910-025-01767-0

Mengya He, Yaping Mao, Boris Furtula, Xiaoyan Zhang

引用次数: 0

Counting the perfect matchings in an m-layer hexagonal chain 计算m层六边形链的完美匹配数

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2025-12-27 DOI: 10.1007/s10910-025-01764-3

Mingjun Ma, Xia Liu, Haiyuan Yao

引用次数: 0

A fourth-order compact ADI scheme for solving a three-dimensional time-fractional reaction-diffusion equation 求解三维时间分数反应扩散方程的四阶紧致ADI格式

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2025-12-20 DOI: 10.1007/s10910-025-01761-6

Pradip Roul, Vivek Pathak

{"title":"A fourth-order compact ADI scheme for solving a three-dimensional time-fractional reaction-diffusion equation","authors":"Pradip Roul, Vivek Pathak","doi":"10.1007/s10910-025-01761-6","DOIUrl":"10.1007/s10910-025-01761-6","url":null,"abstract":"<div><p>This work presents a numerical method for solving a three-dimensional time-fractional reaction-diffusion equation (TFRDE). The solution to this problem has a weak singularity near the initial time. The fractional time derivative is discretized using the <i>L</i>1 method on a nonuniform time grid, while the spatial derivatives are approximated by a fourth-order compact finite difference (CFD) scheme. The resulting fully discrete formulation is computationally expensive, therefore, an alternating direction implicit (ADI) technique is introduced to improve efficiency. The stability and convergence of the proposed scheme are rigorously analyzed. Two numerical experiments are conducted to verify the accuracy and computational efficiency of the proposed method. Theoretical analysis demonstrates that the proposed scheme attains a temporal convergence rate of <span>(min { 2 - gamma ,, rgamma ,, 1 + gamma })</span> and fourth-order spatial accuracy. Numerical findings validate the theoretical convergence rates. To demonstrate the advantage of the proposed method, the numerical results obtained by the proposed method are compared with the result reported in Xiao et al., (Commun. Anal. Mech. 16(1):53–70, 2024).</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"64 1","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145831062","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

Numerical solution of block circulant tridiagonal linear systems originating from convolution equations 由卷积方程出发的块循环三对角线性系统的数值解

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2025-12-16 DOI: 10.1007/s10910-025-01759-0

Zheng Tang, Ji-Teng Jia

引用次数: 0

Closed-form representations of the exchange integral over hydrogenic orbitals 氢轨道上交换积分的封闭表示

IF 2 3区化学

Journal of Mathematical Chemistry Pub Date : 2025-12-12 DOI: 10.1007/s10910-025-01765-2

Balakrishnan Viswanathan, Darien DeWolf

引用次数: 0

One-dimensional spatio-temporal patterns in the CIMA reaction CIMA反应的一维时空格局