Journal of Mathematical Chemistry最新文献_第9页

The linear response function $$chi (textbf{r}, textbf{r}^{'})$$ : another perspective 线性响应函数 $$chi (textbf{r}, textbf{r}^{'})$$ ：另一种视角

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-02-22 DOI: 10.1007/s10910-024-01578-9

Samir Kenouche, Jorge I. Martínez-Araya

{"title":"The linear response function $$chi (textbf{r}, textbf{r}^{'})$$ : another perspective","authors":"Samir Kenouche, Jorge I. Martínez-Araya","doi":"10.1007/s10910-024-01578-9","DOIUrl":"https://doi.org/10.1007/s10910-024-01578-9","url":null,"abstract":"In this paper, we propose a conceptual approach to assign a “mathematical meaning” to the non-local function (chi (textbf{r}, mathbf{r'})). Mathematical evaluation of this kernel remains difficult since it is a function depending on six Cartesian coordinates. The idea behind this approach is to look for a limit process in order to explore mathematically this non-local function. According to our approach, the bra (langle chi ^{xi }_{r'} vert ) is the linear functional that corresponds to any ket (vert psi rangle ), the value (langle textbf{r}' vert psi rangle ). In condensed writing (langle chi ^{xi }_{r'} vert , langle textbf{r} vert psi rangle = langle textbf{r}' vert psi rangle ), and this is achieved by exploiting the sifting property of the delta function that gives it the sense of a measure, i.e. measuring the value of (psi (textbf{r})) at the point (textbf{r}'). It is worth noting that (langle chi ^{xi }_{r'} vert ) is not an operator in the sense that when it is applied on a ket, it produces a number (psi (textbf{r} = textbf{r}')) and not a ket. The quantity (chi ^{xi }_{r'} (textbf{r})) proceed as nascent delta function, turning into a real delta function in the limit where (xi rightarrow 0). In this regard, (chi ^{xi }_{r'} (textbf{r})) acts as a limit of an integral operator kernel in a convolution integration procedure.","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139918957","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

Progress in the valorization of biomass: a statistical perspective 生物质增值方面的进展：统计视角

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-02-22 DOI: 10.1007/s10910-024-01575-y

Béla Barabás, Ottilia Fülöp, Marcell Nagy, Gyula Pályi

引用次数: 0

Calculation of topological indices along with MATLAB coding in QSPR analysis of calcium channel-blocking cardiac drugs 在钙通道阻滞类心脏病药物的 QSPR 分析中使用 MATLAB 编码计算拓扑指数

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-02-20 DOI: 10.1007/s10910-023-01570-9

Mehri Hasani, Masoud Ghods

{"title":"Calculation of topological indices along with MATLAB coding in QSPR analysis of calcium channel-blocking cardiac drugs","authors":"Mehri Hasani, Masoud Ghods","doi":"10.1007/s10910-023-01570-9","DOIUrl":"https://doi.org/10.1007/s10910-023-01570-9","url":null,"abstract":"In this research, medications used for treating heart disease, specifically focusing on calcium channel blockers, were analyzed. A computer-based computing technique was used to simplify calculations and data analysis. Using MATLAB coding, we calculated their degree-based topological indices obtained from the M-polynomial. Various regression analyses were used to establish a relationship between these indices and the physicochemical features of the drugs. QSPR models were created to determine the effectiveness by correlating these indices with eight physicochemical features of the drugs. Confidence intervals were calculated at a 95% level for the intercept and slope in the linear regression models. The results indicate that the inverse sum indeg index (I) proved to be the most dependable indices for predicting boiling point, flashpoint, and enthalpy of vaporization. The symmetric division index (SDD) was effective in forecasting polarizability and molar refractivity, while the second modified Zagreb index ((^{m}M_{2})) emerged as the best predictor for molar volume in linear, quadratic, and cubic regression models. Furthermore, the forgotten index (F) was identified as the top estimator for boiling point, flashpoint, enthalpy, and polar surface area in both quadratic and cubic regression models. Lastly, the SDD index, with a correlation coefficient of R = 1, is proposed as the most accurate estimator for the characteristics of polar surface area in quadratic, and cubic regression equations. Calculated feature values show a strong correlation with the actual values, indicating the indices’ reliable predictive capabilities.","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139910647","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

The kinetics of three coupled irreversible elementary reactions: two parallel mixed second order reactions followed by a first order reaction 三个耦合不可逆基本反应的动力学：两个平行混合二阶反应，然后是一个一阶反应

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-02-14 DOI: 10.1007/s10910-024-01580-1

E. Ventura, Rodolpho L. R. Alves, Silmar A. do Monte

{"title":"The kinetics of three coupled irreversible elementary reactions: two parallel mixed second order reactions followed by a first order reaction","authors":"E. Ventura, Rodolpho L. R. Alves, Silmar A. do Monte","doi":"10.1007/s10910-024-01580-1","DOIUrl":"https://doi.org/10.1007/s10910-024-01580-1","url":null,"abstract":"A semi-analytical solution for the time dependence of the concentration of the intermediate is derived, in the case of two parallel mixed second order reactions followed by a first order reaction. The solution is restricted to equal initial concentrations for the reactants, and it is connected to the exponential integral. From the solution and through a proper choice of the dimensionless time (u) and concentration of the intermediate (y) one obtains a very simple relation between the maximum concentration of the intermediate (ymax) and the time associated with this concentration (umax). This relation is governed by a parameter (β) which depends on the three rate constants and on the initial concentration. The smaller is β the larger are umax and ymax, and the slower is the decay of y. An approximate expression connecting umax and β, has also been obtained, and it yields maximum errors of ~ 8% and ~ 15% for umax and ymax, respectively. The obtained expression can be very useful from the experimental point of view, as it allows an a priori selection of the most suitable experimental technique to detect the intermediate, simply comparing its time resolution with tmax (that is, umax transformed to a time unit). An illustrative calculation is also discussed.","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139762261","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

Computation of resistance distance with Kirchhoff index of body centered cubic structure 用基尔霍夫指数计算体心立方结构的阻力距离

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-02-06 DOI: 10.1007/s10910-023-01573-6

Wasim Sajjad, Xiang-Feng Pan, Qura tul Ain

引用次数: 0

Computational repurposing of drugs for viral diseases and current and future pandemics 针对病毒性疾病以及当前和未来流行病的药物计算再利用

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-02-05 DOI: 10.1007/s10910-023-01568-3

{"title":"Computational repurposing of drugs for viral diseases and current and future pandemics","authors":"","doi":"10.1007/s10910-023-01568-3","DOIUrl":"https://doi.org/10.1007/s10910-023-01568-3","url":null,"abstract":"<h3>Abstract</h3> A large fraction of the world’s population is directly impacted by acute or chronic viral infections, many of which have high mortality. As was brought home to us in 2020, viruses also have great potential to generate global pandemics that have killed millions and caused massive damage to economies. Clearly, we need cost-effective and rapid methods for finding drug treatments for poorly met infectious diseases and for responding effectively to the current and future pandemics. Repurposing or off-label use of existing drugs, whose safety and pharmacokinetics are well understood, is one useful way to provide fast drug therapies for patients. Computational methods have an important role to play because of their increasing effectiveness, high speed, and relatively low cost. Here we review the application of the main types of computational drug repurposing methods to discovery of therapies for viral diseases and for future pandemics highly likely to be caused by viral pathogens. <h3>Graphical abstract</h3> <img alt=\"\" src=\"https://static-content.springer.com/image/MediaObjects/10910_2023_1568_Figa_HTML.png\"/> ","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139689173","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

Study of oxide-based nano cluster X3O4 (X = Ti, Fe and Zn) for biomedical applications: a CDFT approach 用于生物医学应用的氧化物基纳米团簇 X3O4（X = Ti、Fe 和 Zn）研究：CDFT 方法

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-02-04 DOI: 10.1007/s10910-023-01569-2

{"title":"Study of oxide-based nano cluster X3O4 (X = Ti, Fe and Zn) for biomedical applications: a CDFT approach","authors":"","doi":"10.1007/s10910-023-01569-2","DOIUrl":"https://doi.org/10.1007/s10910-023-01569-2","url":null,"abstract":"<h3>Abstract</h3> In recent years, oxide-based nano clusters have shown some significant applications in medical sciences, bio sensing, catalysis, and energy storage. Here we have reported the computational study of oxide-based nano clusters X3O4 (X = Ti, Fe, Zn) by means of Conceptual Density Functional Theory (CDFT) method. Geometry optimization and frequency computation of these clusters are carried out using the functional B3LYP/LANL2DZ in the DFT framework. Highest Occupied Molecular Orbital (HOMO)–Lowest Unoccupied Molecular Orbital (LUMO) of the clusters are found between 2.019 and 3.570 eV. The global CDFT descriptors viz. hardness, softness, electronegativity, electrophiliicty index and dipole moment are calculated. Result shows that Zn3O4 has the maximum stability whereas Fe3O4 is highly reactive in nature. Electronegatiivty and electrophilicity index of these clusters decrease from Fe3O4 to Zn3O4 to Ti3O4. Analyses are conducted for the optical characteristics of X3O4 nano clusters, comprising their refractive index, dielectric constant, optical electronegativity and IR activity. Refractive index, dielectric constant and range of harmonic frequency increase from Zn3O4 to Fe3O4 via Ti3O4. The estimated bond length, HOMO–LUMO energy gap, refractive index and IR activity of the nano clusters are in agreement with the reported experimental and theoretical results. The physico-chemical properties of X3O4 nano clusters indicate their potential applications in biomedical sciences especialy for the treatment of cancer cells.","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139688822","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

Generalized transmission neighbor indices: graph connectivity analysis and its chemical relevance 广义传递邻接指数：图连接性分析及其化学相关性

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-02-03 DOI: 10.1007/s10910-023-01567-4

D. Vyshnavi, B. Chaluvaraju

引用次数: 0

Laws of physical chemistry: a potential tool for generating some series and to evaluate their sum 物理化学定律：生成某些数列并评估其总和的潜在工具

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-01-30 DOI: 10.1007/s10910-023-01572-7

Paulami Ghosh, Nabakumar Bera

引用次数: 0

Numerical simulation of the time fractional Gray-Scott model on 2D space domains using radial basis functions 使用径向基函数对二维空间域上的时间分数格雷-斯科特模型进行数值模拟

IF 1.7 3区化学

Journal of Mathematical Chemistry Pub Date : 2024-01-27 DOI: 10.1007/s10910-023-01571-8

Harshad Sakariya, Sushil Kumar

{"title":"Numerical simulation of the time fractional Gray-Scott model on 2D space domains using radial basis functions","authors":"Harshad Sakariya, Sushil Kumar","doi":"10.1007/s10910-023-01571-8","DOIUrl":"https://doi.org/10.1007/s10910-023-01571-8","url":null,"abstract":"The Gray-Scott system describes one of the crucial components of the reaction-diffusion system. Its mathematical model has a couple of non-linear partial differential equations that are challenging to solve numerically. The present study is concerned with the numerical solution of the time-fractional Gray-Scott model in arbitrary-shaped domains utilizing the finite difference approximation and radial basis functions (RBFs) based collocation method for time and space directions, respectively. The patterns are created in the domains that denote the leftover chemical component concentrations at a specific time in the system. We also witness the effects of the time-fractional order ((alpha )) and diffusion constants ((K_u) and (K_v)) on the model. This study asserts that chemical reactions between two substances manifest chaotic and unpredictable behavior. Investigating the influence of time-fractional order introduces an intriguing avenue for exploring novel patterns and behaviors within this context. Furthermore, the proposed algorithm can be used to solve the model and generate novel patterns by altering the parameter values or geometric configurations in any space dimension.","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139582065","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