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Improved rotating Kratzer–Fues oscillator: eigenenergies, eigenfunctions, coherent states and ladder operators J. Math. Chem. (IF 1.7) Pub Date : 2024-03-16 Marcin Molski
Exact analytical energy formula for the rotating Kratzer–Fues oscillator with (v, J)-dependent potential parameters is obtained. It was used to reproduce the spectral data generated by the vibrational transitions \(v\rightarrow v+1, v=0, 1 \ldots 7\) in \(J=0,1\ldots 47\) rotational states of dinitrogen \(^{14}\)N\(_2\) and \(^{15}\)N\(_2\) in the ground electronic state \(X^1\Sigma _g^+\). Calculations
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Efficient approximation of solution derivatives for system of singularly perturbed time-dependent convection-diffusion PDEs on Shishkin mesh J. Math. Chem. (IF 1.7) Pub Date : 2024-03-14 Sonu Bose, Kaushik Mukherjee
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Isomer number patterns in aromatic hydrocarbon chemistry: the numbers speak for themselves J. Math. Chem. (IF 1.7) Pub Date : 2024-03-14 Jerry Ray Dias
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Fourth-order energy-preserving time integrator for solving the sine-Gordon equation J. Math. Chem. (IF 1.7) Pub Date : 2024-03-14 Bo Jiang, Changna Lu, Yonglei Fang
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Bonding alkane attributes with topological indices: a statistical intervention J. Math. Chem. (IF 1.7) Pub Date : 2024-03-10 Nadar Jenita Mary Masilamani Raja, A. Anuradha
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Adaptive second derivative multistep methods for solving stiff chemical problems J. Math. Chem. (IF 1.7) Pub Date : 2024-03-08
Abstract In this paper, we introduce one-parameter families of multistep numerical methods for solving stiff initial value problems of ordinary differential equations. These methods are adaptive versions of second derivative backward differentiation formulas and their extensions. The stability properties of the proposed schemes are better than those of the main methods which make them suitable for
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Solving the Mostar index inverse problem J. Math. Chem. (IF 1.7) Pub Date : 2024-02-28 Yaser Alizadeh, Nino Bašić, Ivan Damnjanović, Tomislav Došlić, Tomaž Pisanski, Dragan Stevanović, Kexiang Xu
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A new 2-level implicit high accuracy compact exponential approximation for the numerical solution of nonlinear fourth order Kuramoto–Sivashinsky and Fisher–Kolmogorov equations J. Math. Chem. (IF 1.7) Pub Date : 2024-02-23 R. K. Mohanty, Divya Sharma
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The linear response function $$\chi (\textbf{r}, \textbf{r}^{'})$$ : another perspective J. Math. Chem. (IF 1.7) Pub Date : 2024-02-22 Samir Kenouche, Jorge I. Martínez-Araya
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
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Progress in the valorization of biomass: a statistical perspective J. Math. Chem. (IF 1.7) Pub Date : 2024-02-22 Béla Barabás, Ottilia Fülöp, Marcell Nagy, Gyula Pályi
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Calculation of topological indices along with MATLAB coding in QSPR analysis of calcium channel-blocking cardiac drugs J. Math. Chem. (IF 1.7) Pub Date : 2024-02-20 Mehri Hasani, Masoud Ghods
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The kinetics of three coupled irreversible elementary reactions: two parallel mixed second order reactions followed by a first order reaction J. Math. Chem. (IF 1.7) Pub Date : 2024-02-14 E. Ventura, Rodolpho L. R. Alves, Silmar A. do Monte
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Computation of resistance distance with Kirchhoff index of body centered cubic structure J. Math. Chem. (IF 1.7) Pub Date : 2024-02-06 Wasim Sajjad, Xiang-Feng Pan, Qura tul Ain
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Computational repurposing of drugs for viral diseases and current and future pandemics J. Math. Chem. (IF 1.7) Pub Date : 2024-02-05
Abstract 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
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Study of oxide-based nano cluster X3O4 (X = Ti, Fe and Zn) for biomedical applications: a CDFT approach J. Math. Chem. (IF 1.7) Pub Date : 2024-02-04
Abstract 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
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Generalized transmission neighbor indices: graph connectivity analysis and its chemical relevance J. Math. Chem. (IF 1.7) Pub Date : 2024-02-03 D. Vyshnavi, B. Chaluvaraju
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Laws of physical chemistry: a potential tool for generating some series and to evaluate their sum J. Math. Chem. (IF 1.7) Pub Date : 2024-01-30 Paulami Ghosh, Nabakumar Bera
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Numerical simulation of the time fractional Gray-Scott model on 2D space domains using radial basis functions J. Math. Chem. (IF 1.7) Pub Date : 2024-01-27 Harshad Sakariya, Sushil Kumar
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Hess’ law requires modified mathematical rules for information entropy of interdependent chemical reactions J. Math. Chem. (IF 1.7) Pub Date : 2024-01-23 Denis Sh. Sabirov, Alexandra D. Zimina, Alina A. Tukhbatullina
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Physicochemical significance of ChemDraw and Dragon computed parameters: correlation studies in the sets with aliphatic and aromatic substituents J. Math. Chem. (IF 1.7) Pub Date : 2024-01-18
Abstract Quantitative Structure Activity Relationship (QSAR) requires the use of chemical descriptors which are either empirical or non-empirical. Although the ease of computation of computationally derived parameters such as given by ChemDraw software like CAA, CMA, CSEV and Dragon parameters like Au, Nc, Vs, TIC3, ATS2p etc. are easier to be used in the QSAR studies, but they still lack the biological
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Inductive proof of Borchardt’s theorem J. Math. Chem. (IF 1.7) Pub Date : 2024-01-10 Andy A. Chavez, Alec P. Adam, Paul W. Ayers, Ramón Alain Miranda-Quintana
We provide a (strong) inductive proof of Borchardt’s theorem for calculating the permanent of a Cauchy matrix via the determinants of auxiliary matrices. This result has implications for antisymmetric products of interacting geminals (APIG), and suggests that the restriction of the APIG coefficients to Cauchy form (typically called APr2G) is special in its tractability.
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An exceedingly effective and inexpensive two-step, fourteenth-order phase-fitting method for solving quantum chemical issues J. Math. Chem. (IF 1.7) Pub Date : 2024-01-10 Marina A. Medvedeva, T. E. Simos
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Slow invariant manifold assessment for efficient production of H2SO4 by SO2: a computational approach J. Math. Chem. (IF 1.7) Pub Date : 2024-01-10 Shuguang Li, Faisal Sultan, Muhammad Yaseen, Muhammad Shahzad, El-Sayed M. Sherif
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Spectral approximation scheme for a hybrid, spin-density Kohn–Sham density-functional theory in an external (nonuniform) magnetic field and a collinear exchange-correlation energy J. Math. Chem. (IF 1.7) Pub Date : 2024-01-08
Abstract We provide a mathematical justification of a spectral approximation scheme known as spectral binning for the Kohn–Sham spin density-functional theory in the presence of an external (nonuniform) magnetic field and a collinear exchange-correlation energy term. We use an extended density-only formulation for modeling the magnetic system. No current densities enter the description in this formulation
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An implicit scheme for time-fractional coupled generalized Burgers’ equation J. Math. Chem. (IF 1.7) Pub Date : 2024-01-06 J. Vigo-Aguiar, Reetika Chawla, Devendra Kumar, Tapas Mazumdar
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An alternative approach to normalizing the Coulomb $$R_{n \ell }(r)$$ radial solutions J. Math. Chem. (IF 1.7) Pub Date : 2024-01-04 B. Cameron Reed, Gregory L. Bason
The normalization of the radial functions \(R_{n \ell }(r)\) for the solution of Schrödinger’s equation for the Coulomb potential usually proceeds by appealing to the properties of Associated Laguerre polynomials. In this paper we show how to effect the normalization directly from the overall form of the solution and the recursion relation for its series part. Our approach should be applicable to similar
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Pure quadratization and solution of ordinary differential equations by probabilistic evolution theory with concurrent computation of coefficients using exact arithmetic J. Math. Chem. (IF 1.7) Pub Date : 2023-12-30 Coşar Gözükırmızı
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Optical solutions to the truncated M-fractional Schrödinger–KdV equation via an analytical method J. Math. Chem. (IF 1.7) Pub Date : 2023-12-23
Abstract In this paper, we will use the exp \((-\Phi (\eta ))\) -expansion method to obtain the solitonic wave solution in the sense of the truncated M-fractional Schrödinger–KdV equation. The provided equation is converted into an ordinary differential equation using the appropriate wave transformation. Standard waveform shapes are determined, such as hyperbolic, exponential, dark, bright, rational
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An efficient multi-derivative numerical method for chemical boundary value problems J. Math. Chem. (IF 1.7) Pub Date : 2023-12-20 Esra Celik, Huseyin Tunc, Murat Sari
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Quantum-mechanical four-body versus semi-classical three-body theories for double charge exchange in collisions of fast alpha particles with helium targets J. Math. Chem. (IF 1.7) Pub Date : 2023-12-15 Dževad Belkić
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Quantifying the distortion by spin–orbit and spin–spin coupling in molecular clusters using Molecular Quantum Similarity J. Math. Chem. (IF 1.7) Pub Date : 2023-12-13 Alejandro Morales-Bayuelo
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Two energies for conjoining boron nitride nanotorus and nanotube J. Math. Chem. (IF 1.7) Pub Date : 2023-12-12 Nawa A. Alshammari
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Hybrid random batch idea and nonlinear conjugate gradient method for accelerating charged polymer dynamics simulation J. Math. Chem. (IF 1.7) Pub Date : 2023-12-11 Hao Lin, Yiwei Shi, Shuyang Dai
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On topological indices of third type of hex-derived networks J. Math. Chem. (IF 1.7) Pub Date : 2023-12-07 Haidar Ali, Didar Abdulkhaleq Ali, Fareeha Liaqat, Muhammad Huzaifa Yaseen, Muhammad Ijaz Khan, Shahid Ali, Norah Almalki, Barno Sayfutdinovna Abdullaeva
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Comparative study of elastic properties of some inorganic and organic molecular crystals from EOS J. Math. Chem. (IF 1.7) Pub Date : 2023-12-04 Shivam Srivastava, Anjani K. Pandey, Chandra K. Dixit
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Might molecular symmetry operations exist “partially”? J. Math. Chem. (IF 1.7) Pub Date : 2023-11-29 Giorgio Celebre
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Wavelet-based mathematical analysis of immobilized enzymes in porous catalysts under nonlinear Michaelis–Menten kinetics J. Math. Chem. (IF 1.7) Pub Date : 2023-11-29 R. Rajaraman
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Why are the local hyper-softness and the local softness more appropriate local reactivity descriptors than the dual descriptor and the Fukui function, respectively? J. Math. Chem. (IF 1.7) Pub Date : 2023-11-30 Jorge I. Martínez-Araya
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General relationships between the kinetic characteristics of bulk and geminate recombination of radicals in solutions J. Math. Chem. (IF 1.7) Pub Date : 2023-11-30 Alexander B. Doktorov, Nikita N. Lukzen
Based on the (differential) Encounter theory developed in the literature, which describes the change in the internal quantum states of particles encountered in liquid dilute solutions due to stochastic (diffusion) molecular motion, closed kinetic equations for the temporal change in the concentration of free radicals recombining at encounters were obtained. The recombination rates from singlet and
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Weakly reversible single linkage class realizations of polynomial dynamical systems: an algorithmic perspective J. Math. Chem. (IF 1.7) Pub Date : 2023-11-30 Gheorghe Craciun, Abhishek Deshpande, Jiaxin Jin
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On exponential geometric-arithmetic index of graphs J. Math. Chem. (IF 1.7) Pub Date : 2023-11-24 Kinkar Chandra Das, Sourav Mondal
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Asymptotic behavior of Clebsch–Gordan coefficients J. Math. Chem. (IF 1.7) Pub Date : 2023-11-26 S. Akdemir, S. Özay, E. Öztekin
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In silico induction of missense mutation in NNRTI protein: computational modelling and stability study of modelled proteins J. Math. Chem. (IF 1.7) Pub Date : 2023-11-28 Laxmi Sule, Swagata Gupta, Nilanjana Jain, Nitin S. Sapre
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Mathematical exploration on control of bifurcation for a plankton–oxygen dynamical model owning delay J. Math. Chem. (IF 1.7) Pub Date : 2023-11-18 Changjin Xu, Yingyan Zhao, Jinting Lin, Yicheng Pang, Zixin Liu, Jianwei Shen, Youxiang Qin, Muhammad Farman, Shabir Ahmad
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Chirality descriptors for structure–activity relationship modeling of bioactive molecules J. Math. Chem. (IF 1.7) Pub Date : 2023-11-19 Ramanathan Natarajan, Claudiu N. Lungu, Subhash C. Basak
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On the connectivity of the disguised toric locus of a reaction network J. Math. Chem. (IF 1.7) Pub Date : 2023-11-16 Gheorghe Craciun, Abhishek Deshpande, Jiaxin Jin
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High-order symmetric and energy-preserving collocation integrators for the second-order Hamiltonian system J. Math. Chem. (IF 1.7) Pub Date : 2023-11-13 Changying Liu, Yumeng Tang, Jiashang Yu, Yonglei Fang
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Identification of potential oral cancer drugs as Bcl-2 inhibitors from known anti-neoplastic agents through docking studies J. Math. Chem. (IF 1.7) Pub Date : 2023-11-13 Chandan Raychaudhury, Shreyaa Srinivasan, Debnath Pal
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Augmented ant colony algorithm for virtual drug discovery J. Math. Chem. (IF 1.7) Pub Date : 2023-11-14 Luca Donati, Konstantin Fackeldey, Marcus Weber
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Unraveling the complexity of Exendin-4 folding through two distinct pathways J. Math. Chem. (IF 1.7) Pub Date : 2023-11-14 Ziyao Gao, Jianfeng He, Jing Li, Kingsley Leung
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An approach to Hammond’s principle through Kullback–Leibler’s entropy J. Math. Chem. (IF 1.7) Pub Date : 2023-11-10 N. Flores-Gallegos, O. G-Damián
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On the pseudoharmonic oscillator as a model for the electronic potential-energy function of a diatomic molecule J. Math. Chem. (IF 1.7) Pub Date : 2023-11-11 Francisco M. Fernández
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Geometric-algebraic approach to aqueous solutions of diprotic acids and its buffer mixtures J. Math. Chem. (IF 1.7) Pub Date : 2023-11-03 Juan C. Morales, Carlos A. Arango
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QSPR in molecular spaces: ordering data, {de- & re-} constructing molecular similarity matrices, building their isometric vectors defining statistical-like momenta of molecular polyhedra, and analyzing the structure of a quantum QSPR operator J. Math. Chem. (IF 1.7) Pub Date : 2023-11-02 Ramon Carbó-Dorca
A general review of quantum molecular similarity structure and applications is presented. The backbone of the discussion corresponds to the general problem of the data structure associated with the mathematical representation of a molecular set. How to standardize, and how to compare it to any other problem. This computational track describes the exact isometric vectors of the similarity matrix in
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Topological entropies of single walled carbon nanotubes J. Math. Chem. (IF 1.7) Pub Date : 2023-11-02 Nadar Jenita Mary Masilamani Raja, A. Anuradha
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Theoretical model for the prediction of lattice energy of diatomic metal halides J. Math. Chem. (IF 1.7) Pub Date : 2023-10-28 Anjani K. Pandey, Chandra K. Dixit, Shivam Srivastava
In this theoretical analysis, We examined the binding energy of certain pairs of metal and halogen atoms. We have used various mathematical models to predict how strongly these atoms stick together. For the theoretical study, we have used the Born-Mayer, Varshani-Shukla, and L5 potential models. We have compared these theoretical predictions with actual experimental measurements. We found that, as
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On the variable inverse sum deg index: theory and applications J. Math. Chem. (IF 1.7) Pub Date : 2023-10-26 J. A. Méndez-Bermúdez, Rosalio Reyes, José M. Sigarreta, María Villeta
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Applications of the inverse degree index to molecular structures J. Math. Chem. (IF 1.7) Pub Date : 2023-10-16 Edil D. Molina, José M. Rodríguez, José L. Sánchez, José M. Sigarreta
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Fibonacci wavelet collocation method for the numerical approximation of fractional order Brusselator chemical model J. Math. Chem. (IF 1.7) Pub Date : 2023-10-16 G. Manohara, S. Kumbinarasaiah