Journal of Mathematical Chemistry

Article	Citations
A cost-efficient numerical algorithm for the determinants of heptadiagonal matrices with Toeplitz structure	56
A low-cost, two-step fourteenth-order phase-fitting approach to tackling problems in chemistry	53
Graph realization of sets of integers	36
Bonding alkane attributes with topological indices: a statistical intervention	30
Information-theoretic spreading measures of a particle confined in a 3D infinite spherical well	27
A novel approach for solving nonlinear singular boundary value problems arising in various physical models	25
Positive equilibria of power law kinetic systems with kinetics-based decompositions	24
3D quantitative structure–activity relationships study on anti-gastric cancer of chrysin derivatives	23
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 fragments	22
On properties of the first inverse Nirmala index	21
High-order symmetric and energy-preserving collocation integrators for the second-order Hamiltonian system	19
Polyhedral geometry and combinatorics of an autocatalytic ecosystem	18
Dendrimer eigen-characteristics	17
Two different types of kinetics, where the initial rate increases faster or slower than the reactant concentration, can coexist on bell-shaped kinetic dependencies	16
Dynamical behavior of a classical stochastic delayed chemostat model	15
Condensed-to-bond dual descriptor for the analysis of electron density rearrangement in π-conjugated compounds	15
A time two-grid difference method for nonlinear generalized viscous Burgers’ equation	14
Bounds for the elliptic sombor index and applications	14
Correction: The dual descriptor potential	14
A novel application of Kier–Hall electrotopological descriptors in datamining new HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) on the basis of chemical similarity	14
Energy and information-entropic measures of Hulthén potential in D dimension by a new approximation to centrifugal term	14
An efficient numerical algorithm for solving linear systems with cyclic tridiagonal coefficient matrices	13
Optimization of hyperparameters of Gaussian process regression with the help of а low-order high-dimensional model representation: application to a potential energy surface	13
Laplace transform method in one dimensional quantum mechanics on the semi infinite axis	13
Locating a double vacancy or Stone–Wales point defect on a hexagonal quantum grid	12

Theoretical prediction of Gruneisen parameter for chalcopyrites	12
A multistep method with optimal phase and stability properties for problems in quantum chemistry	12
A first-rate fourteenth-order phase-fitting approach to solving chemical problems	12
A comparative study of cubic UAT and cubic UAH tension B-splines DQM for convection-diffusion equation: a statistical validation	11
On the thermal properties of pure and defective Ψ-graphene nanotubes by molecular dynamics simulations	11
CMMSE: a nonparametric test for grouping factor levels: an application to cocoa breeding experiments in acidic soils	11
On mixed metric dimension of crystal cubic carbon structure	11
A robust numerical technique for weakly coupled system of parabolic singularly perturbed reaction–diffusion equations	10
Topological entropies of single walled carbon nanotubes	10
Dynamical behaviors of a stochastic multi-molecule biochemical reaction model with Ornstein-Uhlenbeck process	10
A new approach of Rényi’s information measures	9
An exceedingly effective and inexpensive two-step, fourteenth-order phase-fitting method for solving quantum chemical issues	9
Molecular dynamics simulation of the mechanical properties of multi-walled nanotube comprising X-graphene and Y-graphene with different stacking orders	8
A modified cusp condition for the single density equations of DFT and orbital-free DFT for atoms	8
Numerical representations of AB-type copolymer complexes: analysis of 1H NMR chemical shift patterns in terms of a Smith–Cantor set	8
Steady spectra of supreme resolution and lowest noise in high-order optimized derivative fast Fourier transform for ovarian NMR spectroscopy	8
Global dynamics of solutions for enzyme catalysed models with almost periodic oscillatory input	8
General relationships between the kinetic characteristics of bulk and geminate recombination of radicals in solutions	8
In silico induction of missense mutation in NNRTI protein: computational modelling and stability study of modelled proteins	8
Efficient low-order Adams–Bashforth–Moulton trigonometrically-fitted methods	8
Topological indices and entropies of triangular and rhomboidal tessellations of kekulenes with applications to NMR and ESR spectroscopies	7
Theoretical model for the prediction of lattice energy of diatomic metal halides	7
Geometric-algebraic approach to aqueous solutions of diprotic acids and its buffer mixtures	7
Applicability of noninteger bessel type orbital basis sets: numerical and analytical approaches	7
Relationship between Lennard-Jones potential and physico-chemical parameters	7
Mathematical exploration on control of bifurcation for a plankton–oxygen dynamical model owning delay	7
Average energy and Shannon entropy of a confined harmonic oscillator in a time-dependent moving boundary	7
Phase-fitting, singularly P-stable, cost-effective two-step approach to solving problems in quantum chemistry with vanishing phase-lag derivatives up to order 6	7
Pivotal condensation and chemical balancing	7
3-Point block backward differentiation formula with an off-step point for the solutions of stiff chemical reaction problems	7
Moment independent uncertainty importance measure for stochastic systems based on Gaussian process	7
Solution of chemical reaction model using Haar wavelet method with Caputo derivative	7
Various mechanisms for double capture from helium targets by alpha particles	7
Chiral symmetry breaking: Frank model for the evolution of homochirality described by population dynamics	7
Characteristic polynomials, spectral-based Riemann-Zeta functions and entropy indices of n-dimensional hypercubes	7
Fourth-order energy-preserving time integrator for solving the sine-Gordon equation	7
An efficient approximation algorithm for the nonlinear reaction: diffusion equations in an electro catalytic thin film models using Hosoya polynomials	7
Is the Tanimoto similarity a metric?	6
The determination of point groups from imprecise molecular geometries	6
Comment on “a new approach to solve the Schrödinger equation with an anharmonic sextic potential”	6
Approximate solutions to a degenerate reaction–diffusion model: a pragmatic sharp front approach	6
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 enumerations	6
Bounds for the Gutman–Milovanović index and some applications	6
Multiple-attribute decision making for green sustainable recycling partner selection based on linguistic r, s, t-spherical fuzzy aggregation information	6
Complete forcing numbers of hexagonal systems II	6
Progress in the valorization of biomass: a statistical perspective	6
On the Raleigh–Ritz variational method. Non-orthogonal basis set	6
Three-dimensional Haar wavelet method for singularly perturbed elliptic boundary value problems on non-uniform meshes	6
Fibonacci wavelet collocation method for the numerical approximation of fractional order Brusselator chemical model	5
Local softness and local molecular quantum similarity relationship: quantification of the local softness within a molecular ensemble	5

Correction to: Thermal interaction in two‑layered solid fuel system	5
Positive steady states of a class of power law systems with independent decompositions	5
Atomic electronegativity based on hardness and floating spherical gaussian orbital approach	5
Advancing understanding of molecular interactions: computational studies on DNA nucleobases and gold nanoparticles using density functional theory	5
The cut method on hypergraphs for the Wiener index	5
Cost-reduction implicit exponential Runge–Kutta methods for highly oscillatory systems	5
Mechanochemistry of degree two	5
Numerical solutions of one-dimensional Gelfand equation with fractional Laplacian	5
A review on recent theoretical approaches made in the discovery of potential Covid-19 therapeutics	5
Photodetachment of the outer-most electron(s) in few-electron atomic systems. Variational principle for the cross sections	5
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	5
Chirality for simple graphs of size up to 12	5
Stereoisograms for three-membered heterocycles: V. Factor-group method for type-itemized enumeration of oxiranes under an RS-stereoisomeric group	5
On the efficient and accurate determinant evaluation of periodic tridiagonal Toeplitz matrices	5
Modeling of isothermal supersaturation of solutions in a porous medium: estimation of it’s possible degree	5
A network-based parametrization of positive steady states of power-law kinetic systems	5
Analytical solutions for the rate equations of some two-step kinetic schemes including a reversible first order later step	5
Closed-form representations of the Coulomb integral over hydrogenic orbitals	5
Information theoretical statistical discrimination measures for electronic densities	5
Analytical Solutions of the Molecular Kratzer-Feus potential by means of the Nikiforov-Uvarov Method	5
Tutte polynomials for some chemical polycyclic graphs	5
The kinetics of three coupled irreversible elementary reactions: two parallel mixed second order reactions followed by a first order reaction	5
A simplified a posteriori error analysis of a second-order difference scheme for a singularly perturbed convection-diffusion problem	5
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 5	4
The Gutman-Milovanović index in Mathematical Chemistry	4
Quantifying the distortion by spin–orbit and spin–spin coupling in molecular clusters using Molecular Quantum Similarity	4
A Rayleigh–Ritz Method for Numerical Solutions of Linear Fredholm Integral Equations of the Second Kind	4
Exponential topological indices: optimal inequalities and applications	4
Thermodynamical quantities of silver mono halides from spectroscopic data	4
Theorem on rates of alignment of electronegativities of atoms in the process of formation of a chemical bond in a binary molecule	4
Analysis of a general reaction–diffusion model using Lie symmetries and conservation laws	4
An implicit scheme for time-fractional coupled generalized Burgers’ equation	4
Convergence analysis of optimal iterative family for multiple roots and its applications	4
Extremely broken generalized $$\mathcal{P}\mathcal{T}$$ symmetry	4
Solving the Mostar index inverse problem	4
Investigation of chemical space networks using graph measures and random matrix theory	4
Novel exponentially fitted two-derivative Runge–Kutta methods for solving the radial Schrödinger equation	4
An effective multistep fourteenth-order phase-fitting approach to solving chemistry problems	4
The numerical solution of the adsorption integral equation with Langmuir-kernel Part 1: approximations	4
Solution of the modified Yukawa–Kratzer potential under influence of the external fields and its thermodynamic properties	4
An adaptive Steffensen-like families for solving nonlinear systems using frozen divided differences	4
Conservation laws for extended generalized Cahn–Hilliard–Kuramoto–Sivashinsky equation in any dimension	4
An efficient computational technique and its convergence analysis for a class of doubly singular boundary value problems	4
A comparative simulation study of piezoelectric properties in zigzag and armchair boron nitride nanotubes: by discovering a pioneering protocol	4
Asymptotic behavior of Clebsch–Gordan coefficients	4
Intrinsic timing in classical master equation dynamics from an extended quadratic format of the evolution law	4
Analysis of optimal iterative methods from a dynamical point of view by studying their stability properties	4
Optical solutions to the truncated M-fractional Schrödinger–KdV equation via an analytical method	3
QSPR in molecular spaces: ordering data, {de- & re-} constructing molecular similarity matrices, building their isometric vectors defining statistical-like momenta of molecular polyhedra, and anal	3
Superconvergence analysis of symmetric Gauss-type exponential collocation integrators for solving the multidimensional nonlinear first-order partial differential equations	3
Analytical enclosure of the set of solutions of the three-species multivariate curve resolution problem	3
On the variable inverse sum deg index: theory and applications	3
Family of fourth-order optimal classes for solving multiple-root nonlinear equations	3
Positive solutions to the nonlinear reactor model by variational iteration method	3
On topological indices of third type of hex-derived networks	3
Exact analytical ground state solution of 1D H$$_2^+$$ with soft Coulomb potential	3
Chemically inspired Erdős–Rényi hypergraphs	3
Study of oxide-based nano cluster X3O4 (X = Ti, Fe and Zn) for biomedical applications: a CDFT approach	3
Computational properties of the arithmetic–geometric index	3
Exact solutions of an asymmetric double well potential	3
The truncated Coulomb potential revisited	3
An optimal eighth order derivative free multiple root finding numerical method and applications to chemistry	3
Codimension-2 bifurcations on the curve of the Neimark–Sacker bifurcation for a discrete-time chemical model	3
On exponential geometric-arithmetic index of graphs	3
Rod-packing arrangements of invariant tori in solenoidal vector fields with cubic symmetries	3
Stability analysis for Butlerov chemical reaction in batch reactor	3
An approach to Hammond’s principle through Kullback–Leibler’s entropy	3
Augmented ant colony algorithm for virtual drug discovery	3
A high-order B-spline collocation method for solving a class of nonlinear singular boundary value problems	3
On the exact revival of Morse oscillator wave packets	3
An alternative approach to normalizing the Coulomb $$R_{n \ell }(r)$$ radial solutions	3
A close-up to the bond-breaking and bond-forming using information theory	3
Fractal equation of motion of a non-Gaussian polymer chain: investigating its dynamic fractal response using an ancient Chinese algorithm.	3
Shape analysis of an axisymmetric pendant drop using minimization of free energy	3
Highly efficient, singularly P-stable, and low-cost phase-fitting two-step method of 14th order for problems in chemistry	3
On the Rayleigh-Ritz method	3
Interpretation of covolume in an extension of the Redlich–Kwong equation of state for real gases	3
In vivo brain MRS at a 1.5T clinical scanner: Optimized derivative fast Fourier transform for high-resolution spectra from time signals encoded with and without water suppression	3
Theoretical prediction of thermoelastic properties of bismuth ferrite by a new approach	3
Influence of different diffusion rates of reaction reagents on the synthesis of yttrium aluminium garnet (YAG)	3

In vitro proton magnetic resonance spectroscopy at 14T for benign and malignant ovary: Part II, Signal processing by the parametric fast Padé transform	3
Investigation of real-world second-order singular differential equations by optimal homotopy analysis technique	3
Symmetry analysis of irregular objects	3
Correction: Spectral polynomials, graph descriptors, spectra, and entropies of cage graphs	3
Persistence and stability of a class of kinetic compartmental models	3
Determination of unknown molecular properties in molecular spaces	2
Molecular device design based on chemical reaction networks: state feedback controller, static pre-filter, addition gate control system and full-dimensional state observer	2
An approach to local electron energy in atoms through Rényi’s entropy	2
A novel hybrid variation iteration method and eigenvalues of fractional order singular eigenvalue problems	2
Quantum similarity index and Rényi complexity ratio of Kratzer type potential and compared with that of inverse square and Coulomb type potentials	2
Path integral for the quartic oscillator: an accurate analytic formula for the partition function	2
Hybrid random batch idea and nonlinear conjugate gradient method for accelerating charged polymer dynamics simulation	2
Nonlinear dispersion analysis using dynamic traveling wave model in chemical kinetics	2
New insights into aromaticity, Kekulé structures, Dewar structures of armchair versus zigzag carbon nanotubes through delta, matching and spectral polynomials	2
Comments on “The use of a multistep, cost-efficient fourteenth-order phase-fitting method to chemistry problems” and “An effective multistep fourteenth-order phase-fitting approach to solving chemistr	2
Topological indices and graph entropies for carbon nanotube Y-junctions	2
Slow invariant manifold assessment for efficient production of H2SO4 by SO2: a computational approach	2
Peripherality in networks: theory and applications	2
Efficient computational method for singularly perturbed Burger-Huxley equations	2
Intraspecific and monotone enzyme catalysis with oscillatory substrate and inhibitor supplies	2
Some new results on energy of graphs with self loops	2
Entropy of hexagonal ice monolayer and of other three-coordinated systems	2
On a multi-fractional model for biogas production for a cellulose-based substrate	2
Fast breakdown-free algorithm for computing the determinants of a generalized comrade matrix	2
Calculation of topological indices along with MATLAB coding in QSPR analysis of calcium channel-blocking cardiac drugs	2
High-order structure-preserving schemes for the regularized logarithmic Schrödinger equation	2
A division-free algorithm for numerically evaluating the determinant of a specific quasi-tridiagonal matrix	2
Turing instability and pattern formation in a diffusive Sel’kov–Schnakenberg system	2
CMMSE: numerical analysis of a chemical targeting model	2
Fermi–Dirac entropy as a measure of electron interactions	2
Unsteady triple diffusive oscillatory flow in a Voigt fluid	2
Analytical properties and solutions of a modified Lindemann mechanism with three reaction rate constants	2
Integral feedback in synthetic biology: negative-equilibrium catastrophe	2
Compact formulae for three-center nuclear attraction integrals over exponential type functions	2
An optimal computational method for a general class of nonlinear boundary value problems	2
Average energy and quantum similarity of a time dependent quantum system subject to Pöschl–Teller potential	2
Regions of existence and uniqueness for singular nonlinear diffusion problems	2
CMMSE: a comparison of model fitting using different response surface designs for optimizing microwave-assisted simultaneous distillation and extraction in Khlu herbal tea essential oil production	2
Second-order convergent scheme for time-fractional partial differential equations with a delay in time	2
Numerical solution of one- and two-dimensional Hyperbolic Telegraph equation via Cubic–Quartic Hyperbolic B-Spline DQM: a statistical validity	2
Guest editorial for the special collection of mathematical chemistry papers	2
A conjecture on antisymmetrized geminal power wavefunctions	2
Combinatorial S-function method for relativistic spinor states of 5g-row dimers: (E-121)2 to (E-137)2	2
Numerical treatment of singularly perturbed turning point problems with delay in time	2
A study of Fermionic Cooper pairs	2
A phase-fitting and first derivative phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	2
Modeling and simulation of diffusion flames of $${\text {H}}_{2}$$ and methyl formate using the REDIM method	2
Direction independence as a key property to derive a particle speed distribution in real gases	2
Low-order efficient Adams–Bashforth–Moulton methods for first-order IVPs with oscillating solutions	2
On irregularity integral Sombor indices: theory and chemical applications	2
An incomplete block-diagonalization approach for evaluating the determinants of bordered k-tridiagonal matrices	2
Amplitude equation for a diffusion–reaction system in presence of complexing reaction with the activator species: the Brusselator model	2
In vitro proton magnetic resonance spectroscopy at 14T for benign and malignant ovary: Part I, signal processing by the nonparametric fast Padé transform	2
Graph derivative indices interpretation from the quantum mechanics perspective	2
Computational repurposing of drugs for viral diseases and current and future pandemics	2
Empirically exploring the space of monostationarity in dual phosphorylation	2
Topological charges of fullerenes	1
Analysis and numerical solution of singularly perturbed partial differential equations with large spatial delays and integral boundary conditions: applications in chemical and catalytic systems	1
A naïve HMO study of the casimir effect	1
Adaptive second derivative multistep methods for solving stiff chemical problems	1
Efficient implementation of advanced Richardson Extrapolation in an atmospheric chemical scheme	1
Solving singular boundary value problems using higher-order compact finite difference schemes with a novel higher-order implementation of Robin boundary conditions	1
Wavelet solution of a strongly nonlinear Lane–Emden equation	1
Correction: The dual descriptor potential	1
An efficient numerical technique for solving nonlinear singularly perturbed reaction diffusion problem	1
Semiclassical and thermal phase space entropies measuring complexity	1
On using Brandt groupoids in physicochemical research	1
An $$\varrho $$-uniformly convergent technique for singularly perturbed problems, with an interior turning point occurring in chemical processes	1
Optimizing Arrhenius parameters for multi-step reactions via metaheuristic algorithms	1
Sudden excitations of harmonic normal modes	1
The total quasi-steady-state for multiple alternative substrate reactions	1
The BROCODE model: a novel mathematical model for the Briggs–Rauscher reaction	1
Computation of atomic electronegativity values using atomic and covalent potential: a FSGO based study	1
Cross section sensitivity to perturbation strengths in distorted waves for double electron capture by alpha particles from helium targets	1
The dual descriptor potential	1
CMMSE: analysis and comparison of some numerical methods to solve a nonlinear fractional Gross–Pitaevskii system	1
Pattern evolution of coupled reaction–diffusion models arises in chemical systems using modified trigonometric cubic B-spline functions	1
Application of floating spherical Gaussian orbital approach in redefining the atomic periodic descriptor	1
Analytical approach of Hilfer fractional order differential equations using iterative Laplace transform method	1
First-principle insight on the electronics and structural properties of lanthanide metal doped BaZrO3	1
Positive equilibria of power law kinetics on networks with independent linkage classes	1
A very efficient and sophisticated fourteenth-order phase-fitting method for addressing chemical issues	1
The $$\gamma$$ function in quantum theory II. Mathematical challenges and paradoxa	1
A mathematical investigation of Landauer’s principle	1
Improved rotating Kratzer–Fues oscillator: eigenenergies, eigenfunctions, coherent states and ladder operators	1
Numerical approximation of higher order singular boundary value problem by using Haar functions	1
Quantum similarity and QSPR in Euclidean-, and Minkowskian–Banach spaces	1
Weakly reversible single linkage class realizations of polynomial dynamical systems: an algorithmic perspective	1
Beyond the SNR-resolution uncertainty principle: Optimized derivative fast Fourier transform for NMR diagnostics in medicine	1
Inequality-induced similarity measures for radial electronic probability densities in hydrogenic atoms	1
Symmetry nonintegrability for extended K(m, n, p) equation	1
Global convergence domains for an efficient fifth order iterative scheme	1
Efficient approximation of solution derivatives for system of singularly perturbed time-dependent convection-diffusion PDEs on Shishkin mesh	1
Shishkin mesh based septic Hermite interpolation algorithm for time-dependent singularly perturbed convection–diffusion models	1
Time-dependent Langevin modeling and Monte–Carlo simulations of diffusion in one-dimensional ion channels	1