Journal of Mathematical Chemistry

Papers
(The TQCC of Journal of Mathematical Chemistry is 4. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-08-01 to 2025-08-01.)
ArticleCitations
Graph realization of sets of integers53
A cost-efficient numerical algorithm for the determinants of heptadiagonal matrices with Toeplitz structure43
A low-cost, two-step fourteenth-order phase-fitting approach to tackling problems in chemistry36
The prediction of the retention time of pesticide based on the Monte Carlo method with the use of the vector of the ideality of correlation and correlation weights of local symmetry fragments27
Bonding alkane attributes with topological indices: a statistical intervention26
3D quantitative structure–activity relationships study on anti-gastric cancer of chrysin derivatives24
Asymptotic limit-cycle analysis of oscillating chemical reactions18
A phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry18
High-order symmetric and energy-preserving collocation integrators for the second-order Hamiltonian system17
Information-theoretic spreading measures of a particle confined in a 3D infinite spherical well17
A novel approach for solving nonlinear singular boundary value problems arising in various physical models16
On properties of the first inverse Nirmala index16
Positive equilibria of power law kinetic systems with kinetics-based decompositions16
Condensed-to-bond dual descriptor for the analysis of electron density rearrangement in π-conjugated compounds14
Polyhedral geometry and combinatorics of an autocatalytic ecosystem14
A novel application of Kier–Hall electrotopological descriptors in datamining new HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) on the basis of chemical similarity14
Dynamical behavior of a classical stochastic delayed chemostat model13
On the spectral radius of antidiagonal block operator matrices13
Energy and information-entropic measures of Hulthén potential in D dimension by a new approximation to centrifugal term12
Two different types of kinetics, where the initial rate increases faster or slower than the reactant concentration, can coexist on bell-shaped kinetic dependencies12
Correction: The dual descriptor potential12
Optimization of hyperparameters of Gaussian process regression with the help of а low-order high-dimensional model representation: application to a potential energy surface12
Laplace transform method in one dimensional quantum mechanics on the semi infinite axis11
Dendrimer eigen-characteristics11
In vivo derivative NMR spectroscopy for simultaneous improvements of resolution and signal-to-noise-ratio: Case study, Glioma11
Theoretical prediction of Gruneisen parameter for chalcopyrites11
A time two-grid difference method for nonlinear generalized viscous Burgers’ equation11
On the thermal properties of pure and defective Ψ-graphene nanotubes by molecular dynamics simulations10
Topological entropies of single walled carbon nanotubes10
On mixed metric dimension of crystal cubic carbon structure10
A robust numerical technique for weakly coupled system of parabolic singularly perturbed reaction–diffusion equations10
A first-rate fourteenth-order phase-fitting approach to solving chemical problems10
An efficient numerical algorithm for solving linear systems with cyclic tridiagonal coefficient matrices10
Dynamical behaviors of a stochastic multi-molecule biochemical reaction model with Ornstein-Uhlenbeck process9
A comparative study of cubic UAT and cubic UAH tension B-splines DQM for convection-diffusion equation: a statistical validation9
Locating a double vacancy or Stone–Wales point defect on a hexagonal quantum grid9
CMMSE: a nonparametric test for grouping factor levels: an application to cocoa breeding experiments in acidic soils9
A multistep method with optimal phase and stability properties for problems in quantum chemistry9
Numerical representations of AB-type copolymer complexes: analysis of 1H NMR chemical shift patterns in terms of a Smith–Cantor set8
Molecular dynamics simulation of the mechanical properties of multi-walled nanotube comprising X-graphene and Y-graphene with different stacking orders8
A new approach of Rényi’s information measures8
General relationships between the kinetic characteristics of bulk and geminate recombination of radicals in solutions8
Bernstein and Gegenbauer-wavelet collocation methods for Bratu-like equations arising in electrospinning process8
An exceedingly effective and inexpensive two-step, fourteenth-order phase-fitting method for solving quantum chemical issues8
Steady spectra of supreme resolution and lowest noise in high-order optimized derivative fast Fourier transform for ovarian NMR spectroscopy8
Mathematical exploration on control of bifurcation for a plankton–oxygen dynamical model owning delay7
In silico induction of missense mutation in NNRTI protein: computational modelling and stability study of modelled proteins7
Applicability of noninteger bessel type orbital basis sets: numerical and analytical approaches7
Relationship between Lennard-Jones potential and physico-chemical parameters7
Topological indices and entropies of triangular and rhomboidal tessellations of kekulenes with applications to NMR and ESR spectroscopies7
Global dynamics of solutions for enzyme catalysed models with almost periodic oscillatory input7
Moment independent uncertainty importance measure for stochastic systems based on Gaussian process7
A modified cusp condition for the single density equations of DFT and orbital-free DFT for atoms7
Fourth-order energy-preserving time integrator for solving the sine-Gordon equation7
3-Point block backward differentiation formula with an off-step point for the solutions of stiff chemical reaction problems6
Pivotal condensation and chemical balancing6
Bounds for the Gutman–Milovanović index and some applications6
An efficient approximation algorithm for the nonlinear reaction: diffusion equations in an electro catalytic thin film models using Hosoya polynomials6
Theoretical model for the prediction of lattice energy of diatomic metal halides6
Characteristic polynomials, spectral-based Riemann-Zeta functions and entropy indices of n-dimensional hypercubes6
Phase-fitting, singularly P-stable, cost-effective two-step approach to solving problems in quantum chemistry with vanishing phase-lag derivatives up to order 66
Various mechanisms for double capture from helium targets by alpha particles6
Average energy and Shannon entropy of a confined harmonic oscillator in a time-dependent moving boundary6
Geometric-algebraic approach to aqueous solutions of diprotic acids and its buffer mixtures6
Chiral symmetry breaking: Frank model for the evolution of homochirality described by population dynamics6
Solution of chemical reaction model using Haar wavelet method with Caputo derivative6
A network-based parametrization of positive steady states of power-law kinetic systems5
Three-dimensional Haar wavelet method for singularly perturbed elliptic boundary value problems on non-uniform meshes5
Combinatorics of colorings of Dűrer graph, Dűrer solid in Melencolia I, their heptagonal analogues and antiprisms for all irreducible representations: chirality, dynamics, NMR spectra and enumerations5
On the efficient and accurate determinant evaluation of periodic tridiagonal Toeplitz matrices5
Analytical solutions for the rate equations of some two-step kinetic schemes including a reversible first order later step5
Wavelet method for steady state immobilized enzyme kinetic model: an operational matrix approach5
Advancing understanding of molecular interactions: computational studies on DNA nucleobases and gold nanoparticles using density functional theory5
Fibonacci wavelet collocation method for the numerical approximation of fractional order Brusselator chemical model5
Multiple-attribute decision making for green sustainable recycling partner selection based on linguistic r, s, t-spherical fuzzy aggregation information5
Complete forcing numbers of hexagonal systems II5
Progress in the valorization of biomass: a statistical perspective5
The determination of point groups from imprecise molecular geometries5
Modeling of isothermal supersaturation of solutions in a porous medium: estimation of it’s possible degree5
Closed-form representations of the Coulomb integral over hydrogenic orbitals5
Mechanochemistry of degree two5
Stereoisograms for three-membered heterocycles: V. Factor-group method for type-itemized enumeration of oxiranes under an RS-stereoisomeric group5
The kinetics of three coupled irreversible elementary reactions: two parallel mixed second order reactions followed by a first order reaction5
Approximate solutions to a degenerate reaction–diffusion model: a pragmatic sharp front approach5
Is the Tanimoto similarity a metric?5
On the Raleigh–Ritz variational method. Non-orthogonal basis set5
Tutte polynomials for some chemical polycyclic graphs5
Comment on “a new approach to solve the Schrödinger equation with an anharmonic sextic potential”5
The cut method on hypergraphs for the Wiener index5
A simplified a posteriori error analysis of a second-order difference scheme for a singularly perturbed convection-diffusion problem5
Numerical solutions of one-dimensional Gelfand equation with fractional Laplacian5
Cost-reduction implicit exponential Runge–Kutta methods for highly oscillatory systems5
Local softness and local molecular quantum similarity relationship: quantification of the local softness within a molecular ensemble5
Comment on “He-Laplace variational iteration method for solving the nonlinear equations arising in chemical kinetics and population dynamics”5
Photodetachment of the outer-most electron(s) in few-electron atomic systems. Variational principle for the cross sections4
Correction to: Thermal interaction in two‑layered solid fuel system4
A review on recent theoretical approaches made in the discovery of potential Covid-19 therapeutics4
Analytical Solutions of the Molecular Kratzer-Feus potential by means of the Nikiforov-Uvarov Method4
Theorem on rates of alignment of electronegativities of atoms in the process of formation of a chemical bond in a binary molecule4
Thermodynamical quantities of silver mono halides from spectroscopic data4
Analysis of a general reaction–diffusion model using Lie symmetries and conservation laws4
Positive steady states of a class of power law systems with independent decompositions4
Information theoretical statistical discrimination measures for electronic densities4
High-resolution at 3T for in vivo derivative NMR spectroscopy in medical diagnostics of ovarian tumor: exact quantification by shape estimations4
An implicit scheme for time-fractional coupled generalized Burgers’ equation4
Analysis of optimal iterative methods from a dynamical point of view by studying their stability properties4
Solution to quantum chemistry problems using a phase-fitting, singularly P-stable, cost-effective two-step approach with disappearing phase-lag derivatives up to order 54
Intrinsic timing in classical master equation dynamics from an extended quadratic format of the evolution law4
Novel exponentially fitted two-derivative Runge–Kutta methods for solving the radial Schrödinger equation4
Chirality for simple graphs of size up to 124
Spectral approximation scheme for a hybrid, spin-density Kohn–Sham density-functional theory in an external (nonuniform) magnetic field and a collinear exchange-correlation energy4
Atomic electronegativity based on hardness and floating spherical gaussian orbital approach4
An effective multistep fourteenth-order phase-fitting approach to solving chemistry problems4
The numerical solution of the adsorption integral equation with Langmuir-kernel Part 1: approximations4
Asymptotic behavior of Clebsch–Gordan coefficients4
Convergence analysis of optimal iterative family for multiple roots and its applications4
0.069581985473633