Journal of Mathematical Chemistry

Article	Citations
A cost-efficient numerical algorithm for the determinants of heptadiagonal matrices with Toeplitz structure	58
A low-cost, two-step fourteenth-order phase-fitting approach to tackling problems in chemistry	56
Graph realization of sets of integers	37
A novel approach for solving nonlinear singular boundary value problems arising in various physical models	31
Positive equilibria of power law kinetic systems with kinetics-based decompositions	30
On properties of the first inverse Nirmala index	25
3D quantitative structure–activity relationships study on anti-gastric cancer of chrysin derivatives	25
High-order symmetric and energy-preserving collocation integrators for the second-order Hamiltonian system	24
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	24
Information-theoretic spreading measures of a particle confined in a 3D infinite spherical well	23
Bonding alkane attributes with topological indices: a statistical intervention	21
Polyhedral geometry and combinatorics of an autocatalytic ecosystem	19
Dendrimer eigen-characteristics	17
Condensed-to-bond dual descriptor for the analysis of electron density rearrangement in π-conjugated compounds	16
Dynamical behavior of a classical stochastic delayed chemostat model	16
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	16
Energy and information-entropic measures of Hulthén potential in D dimension by a new approximation to centrifugal term	15
Correction: The dual descriptor potential	15
Two different types of kinetics, where the initial rate increases faster or slower than the reactant concentration, can coexist on bell-shaped kinetic dependencies	14
Optimization of hyperparameters of Gaussian process regression with the help of а low-order high-dimensional model representation: application to a potential energy surface	14
Bounds for the elliptic sombor index and applications	14
A time two-grid difference method for nonlinear generalized viscous Burgers’ equation	14
A first-rate fourteenth-order phase-fitting approach to solving chemical problems	13
Theoretical prediction of Gruneisen parameter for chalcopyrites	13
Topological entropies of single walled carbon nanotubes	13

Laplace transform method in one dimensional quantum mechanics on the semi infinite axis	13
On mixed metric dimension of crystal cubic carbon structure	12
A comparative study of cubic UAT and cubic UAH tension B-splines DQM for convection-diffusion equation: a statistical validation	12
A robust numerical technique for weakly coupled system of parabolic singularly perturbed reaction–diffusion equations	12
A multistep method with optimal phase and stability properties for problems in quantum chemistry	12
Locating a double vacancy or Stone–Wales point defect on a hexagonal quantum grid	12
CMMSE: a nonparametric test for grouping factor levels: an application to cocoa breeding experiments in acidic soils	11
An efficient numerical algorithm for solving linear systems with cyclic tridiagonal coefficient matrices	10
Dynamical behaviors of a stochastic multi-molecule biochemical reaction model with Ornstein-Uhlenbeck process	10
A new approach of Rényi’s information measures	10
General relationships between the kinetic characteristics of bulk and geminate recombination of radicals in solutions	9
On the thermal properties of pure and defective Ψ-graphene nanotubes by molecular dynamics simulations	9
Numerical representations of AB-type copolymer complexes: analysis of 1H NMR chemical shift patterns in terms of a Smith–Cantor set	9
Revisiting analysis for Michaelis-Menten kinetics and a non-standard finite-difference-method for its discretization	9
Steady spectra of supreme resolution and lowest noise in high-order optimized derivative fast Fourier transform for ovarian NMR spectroscopy	9
An exceedingly effective and inexpensive two-step, fourteenth-order phase-fitting method for solving quantum chemical issues	9
In silico induction of missense mutation in NNRTI protein: computational modelling and stability study of modelled proteins	8
A modified cusp condition for the single density equations of DFT and orbital-free DFT for atoms	8
Efficient low-order Adams–Bashforth–Moulton trigonometrically-fitted methods	8
Relationship between Lennard-Jones potential and physico-chemical parameters	8
Global dynamics of solutions for enzyme catalysed models with almost periodic oscillatory input	8
Applicability of noninteger bessel type orbital basis sets: numerical and analytical approaches	8
Molecular dynamics simulation of the mechanical properties of multi-walled nanotube comprising X-graphene and Y-graphene with different stacking orders	8
Fourth-order energy-preserving time integrator for solving the sine-Gordon equation	8
Theoretical model for the prediction of lattice energy of diatomic metal halides	7
An efficient approximation algorithm for the nonlinear reaction: diffusion equations in an electro catalytic thin film models using Hosoya polynomials	7
Moment independent uncertainty importance measure for stochastic systems based on Gaussian process	7
Pivotal condensation and chemical balancing	7
Various mechanisms for double capture from helium targets by alpha particles	7
Solution of chemical reaction model using Haar wavelet method with Caputo derivative	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
Mathematical exploration on control of bifurcation for a plankton–oxygen dynamical model owning delay	7
Topological indices and entropies of triangular and rhomboidal tessellations of kekulenes with applications to NMR and ESR spectroscopies	7
3-Point block backward differentiation formula with an off-step point for the solutions of stiff chemical reaction problems	7
Average energy and Shannon entropy of a confined harmonic oscillator in a time-dependent moving boundary	7
Geometric-algebraic approach to aqueous solutions of diprotic acids and its buffer mixtures	7
Three-dimensional Haar wavelet method for singularly perturbed elliptic boundary value problems on non-uniform meshes	6
Progress in the valorization of biomass: a statistical perspective	6
Bounds for the Gutman–Milovanović index and some applications	6
A network-based parametrization of positive steady states of power-law kinetic systems	6
Modeling of isothermal supersaturation of solutions in a porous medium: estimation of it’s possible degree	6
On the Raleigh–Ritz variational method. Non-orthogonal basis set	6
Is the Tanimoto similarity a metric?	6
Multiple-attribute decision making for green sustainable recycling partner selection based on linguistic r, s, t-spherical fuzzy aggregation information	6
A simplified a posteriori error analysis of a second-order difference scheme for a singularly perturbed convection-diffusion problem	6
Complete forcing numbers of hexagonal systems II	6
Chiral symmetry breaking: Frank model for the evolution of homochirality described by population dynamics	6
Characteristic polynomials, spectral-based Riemann-Zeta functions and entropy indices of n-dimensional hypercubes	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
Hitting time index of trees	6

One-dimensional spatio-temporal patterns in the CIMA reaction	6
Local softness and local molecular quantum similarity relationship: quantification of the local softness within a molecular ensemble	5
The Gutman-Milovanović index in Mathematical Chemistry	5
Fibonacci wavelet collocation method for the numerical approximation of fractional order Brusselator chemical model	5
The cut method on hypergraphs for the Wiener index	5
An effective multistep fourteenth-order phase-fitting approach to solving chemistry problems	5
Stereoisograms for three-membered heterocycles: V. Factor-group method for type-itemized enumeration of oxiranes under an RS-stereoisomeric group	5
Positive steady states of a class of power law systems with independent decompositions	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
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
Mechanochemistry of degree two	5
Approximate solutions to a degenerate reaction–diffusion model: a pragmatic sharp front approach	5
An implicit scheme for time-fractional coupled generalized Burgers’ equation	5
On the efficient and accurate determinant evaluation of periodic tridiagonal Toeplitz matrices	5
The numerical solution of the adsorption integral equation with Langmuir-kernel Part 1: approximations	5
Cost-reduction implicit exponential Runge–Kutta methods for highly oscillatory systems	5
Correction to: Thermal interaction in two‑layered solid fuel system	5
Analytical solutions for the rate equations of some two-step kinetic schemes including a reversible first order later step	5
Analytical Solutions of the Molecular Kratzer-Feus potential by means of the Nikiforov-Uvarov Method	5
Advancing understanding of molecular interactions: computational studies on DNA nucleobases and gold nanoparticles using density functional theory	5
Tutte polynomials for some chemical polycyclic graphs	5
Analysis of a general reaction–diffusion model using Lie symmetries and conservation laws	5
The kinetics of three coupled irreversible elementary reactions: two parallel mixed second order reactions followed by a first order reaction	5
Analysis of optimal iterative methods from a dynamical point of view by studying their stability properties	5
Closed-form representations of the Coulomb integral over hydrogenic orbitals	5
Photodetachment of the outer-most electron(s) in few-electron atomic systems. Variational principle for the cross sections	5
Information theoretical statistical discrimination measures for electronic densities	4
Quantifying the distortion by spin–orbit and spin–spin coupling in molecular clusters using Molecular Quantum Similarity	4
Investigation of chemical space networks using graph measures and random matrix theory	4
Persistence and stability of a class of kinetic compartmental models	4
Fractal equation of motion of a non-Gaussian polymer chain: investigating its dynamic fractal response using an ancient Chinese algorithm.	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
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
Extremely broken generalized $$\mathcal{P}\mathcal{T}$$ symmetry	4
Intrinsic timing in classical master equation dynamics from an extended quadratic format of the evolution law	4
Thermodynamical quantities of silver mono halides from spectroscopic data	4
Solving the Mostar index inverse problem	4
Optical solutions to the truncated M-fractional Schrödinger–KdV equation via an analytical method	4
Correction: Spectral polynomials, graph descriptors, spectra, and entropies of cage graphs	4
An optimal eighth order derivative free multiple root finding numerical method and applications to chemistry	4
A close-up to the bond-breaking and bond-forming using information theory	4
An adaptive Steffensen-like families for solving nonlinear systems using frozen divided differences	4
Convergence analysis of optimal iterative family for multiple roots and its applications	4
Chirality for simple graphs of size up to 12	4
Theorem on rates of alignment of electronegativities of atoms in the process of formation of a chemical bond in a binary molecule	4
Conservation laws for extended generalized Cahn–Hilliard–Kuramoto–Sivashinsky equation in any dimension	4
Exact solutions of an asymmetric double well potential	4
Computational properties of the arithmetic–geometric index	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
Solution of the modified Yukawa–Kratzer potential under influence of the external fields and its thermodynamic properties	4
Asymptotic behavior of Clebsch–Gordan coefficients	4
Novel exponentially fitted two-derivative Runge–Kutta methods for solving the radial Schrödinger equation	4
Theoretical prediction of thermoelastic properties of bismuth ferrite by a new approach	3
Augmented ant colony algorithm for virtual drug discovery	3
Chemically inspired Erdős–Rényi hypergraphs	3
Numerical solution of one- and two-dimensional Hyperbolic Telegraph equation via Cubic–Quartic Hyperbolic B-Spline DQM: a statistical validity	3
On exponential geometric-arithmetic index of graphs	3
Interpretation of covolume in an extension of the Redlich–Kwong equation of state for real gases	3
Investigation of real-world second-order singular differential equations by optimal homotopy analysis technique	3
Superconvergence analysis of symmetric Gauss-type exponential collocation integrators for solving the multidimensional nonlinear first-order partial differential equations	3
Highly efficient, singularly P-stable, and low-cost phase-fitting two-step method of 14th order for problems in chemistry	3
Positive solutions to the nonlinear reactor model by variational iteration method	3
An alternative approach to normalizing the Coulomb $$R_{n \ell }(r)$$ radial solutions	3
The truncated Coulomb potential revisited	3
On the exact revival of Morse oscillator wave packets	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
On the Rayleigh-Ritz method	3
On the variable inverse sum deg index: theory and applications	3
Rod-packing arrangements of invariant tori in solenoidal vector fields with cubic symmetries	3
Study of oxide-based nano cluster X3O4 (X = Ti, Fe and Zn) for biomedical applications: a CDFT approach	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
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
A high-order B-spline collocation method for solving a class of nonlinear singular boundary value problems	3
Shape analysis of an axisymmetric pendant drop using minimization of free energy	3
On topological indices of third type of hex-derived networks	3
Stability analysis for Butlerov chemical reaction in batch reactor	3
Family of fourth-order optimal classes for solving multiple-root nonlinear equations	3

Counting the perfect matchings in an m-layer hexagonal chain	3
Codimension-2 bifurcations on the curve of the Neimark–Sacker bifurcation for a discrete-time chemical model	3
Analytical enclosure of the set of solutions of the three-species multivariate curve resolution problem	3
Closed-form representations of the exchange integral over hydrogenic orbitals	3
An approach to Hammond’s principle through Kullback–Leibler’s entropy	3
Symmetry analysis of irregular objects	3
Sombor index: review of extremal results and bounds	2
An incomplete block-diagonalization approach for evaluating the determinants of bordered k-tridiagonal matrices	2
Applications of the inverse degree index to molecular structures	2
An optimal computational method for a general class of nonlinear boundary value problems	2
A novel hybrid variation iteration method and eigenvalues of fractional order singular eigenvalue problems	2
Modeling and simulation of diffusion flames of $${\text {H}}_{2}$$ and methyl formate using the REDIM method	2
Analytical properties and solutions of a modified Lindemann mechanism with three reaction rate constants	2
Fermi–Dirac entropy as a measure of electron interactions	2
New insights into aromaticity, Kekulé structures, Dewar structures of armchair versus zigzag carbon nanotubes through delta, matching and spectral polynomials	2
Compact formulae for three-center nuclear attraction integrals over exponential type functions	2
Second-order convergent scheme for time-fractional partial differential equations with a delay in time	2
A phase-fitting and first derivative phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	2
Graph derivative indices interpretation from the quantum mechanics perspective	2
Computational repurposing of drugs for viral diseases and current and future pandemics	2
High-order structure-preserving schemes for the regularized logarithmic Schrödinger equation	2
Empirically exploring the space of monostationarity in dual phosphorylation	2
Peripherality in networks: theory and applications	2
Topological indices and graph entropies for carbon nanotube Y-junctions	2
Nonlinear dispersion analysis using dynamic traveling wave model in chemical kinetics	2
Unsteady triple diffusive oscillatory flow in a Voigt fluid	2
Pattern formation for a reversible biochemical reaction model with cross-diffusion and Michalis saturation	2
Path integral for the quartic oscillator: an accurate analytic formula for the partition function	2
A study of Fermionic Cooper pairs	2
A division-free algorithm for numerically evaluating the determinant of a specific quasi-tridiagonal matrix	2
A revised multi-tissue, multi-platform epigenetic clock model for methylation array data	2
Hybrid random batch idea and nonlinear conjugate gradient method for accelerating charged polymer dynamics simulation	2
A conjecture on antisymmetrized geminal power wavefunctions	2
On a multi-fractional model for biogas production for a cellulose-based substrate	2
Turing instability and pattern formation in a diffusive Sel’kov–Schnakenberg system	2
Efficient computational method for singularly perturbed Burger-Huxley equations	2
Intraspecific and monotone enzyme catalysis with oscillatory substrate and inhibitor supplies	2
Fast breakdown-free algorithm for computing the determinants of a generalized comrade matrix	2
Some new results on energy of graphs with self loops	2
Entropy of hexagonal ice monolayer and of other three-coordinated systems	2
Direction independence as a key property to derive a particle speed distribution in real gases	2
On irregularity integral Sombor indices: theory and chemical applications	2
Integral feedback in synthetic biology: negative-equilibrium catastrophe	2
Computation of atomic electronegativity values using atomic and covalent potential: a FSGO based study	2
Slow invariant manifold assessment for efficient production of H2SO4 by SO2: a computational approach	2
Significance of Arrhenius activation energy on three-dimensional unsteady nanofluid flow with nonlinear thermal radiation and Joule heating via wavelet technique	2
CMMSE: numerical analysis of a chemical targeting model	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
Quantum similarity index and Rényi complexity ratio of Kratzer type potential and compared with that of inverse square and Coulomb type potentials	2
Numerical treatment of singularly perturbed turning point problems with delay in time	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
Average energy and quantum similarity of a time dependent quantum system subject to Pöschl–Teller potential	2
Low-order efficient Adams–Bashforth–Moulton methods for first-order IVPs with oscillating solutions	2
Calculation of topological indices along with MATLAB coding in QSPR analysis of calcium channel-blocking cardiac drugs	2
Guest editorial for the special collection of mathematical chemistry papers	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
An approach to local electron energy in atoms through Rényi’s entropy	2
Regions of existence and uniqueness for singular nonlinear diffusion problems	2
Amplitude equation for a diffusion–reaction system in presence of complexing reaction with the activator species: the Brusselator model	2
Combinatorial S-function method for relativistic spinor states of 5g-row dimers: (E-121)2 to (E-137)2	2
Semiclassical and thermal phase space entropies measuring complexity	1
An $$\varrho $$-uniformly convergent technique for singularly perturbed problems, with an interior turning point occurring in chemical processes	1
Global convergence domains for an efficient fifth order iterative scheme	1
First-principle insight on the electronics and structural properties of lanthanide metal doped BaZrO3	1
Topological characterization of statistically clustered networks for molecular similarity analysis	1
Isomer number patterns in aromatic hydrocarbon chemistry: the numbers speak for themselves	1
A new 2-level compact off-step implicit method in exponential form for the solution of fourth order nonlinear parabolic equations	1
Pattern evolution of coupled reaction–diffusion models arises in chemical systems using modified trigonometric cubic B-spline functions	1
The BROCODE model: a novel mathematical model for the Briggs–Rauscher reaction	1
The dual descriptor potential	1
An efficient numerical technique for solving nonlinear singularly perturbed reaction diffusion problem	1
CMMSE: analysis and comparison of some numerical methods to solve a nonlinear fractional Gross–Pitaevskii system	1
Positive equilibria of power law kinetics on networks with independent linkage classes	1
Correction: The dual descriptor potential	1
On using Brandt groupoids in physicochemical research	1
Symmetry nonintegrability for extended K(m, n, p) equation	1
Orthogonal polynomials through complex matrix graph theory	1
Numerical approximation of higher order singular boundary value problem by using Haar functions	1
Efficient approximation of solution derivatives for system of singularly perturbed time-dependent convection-diffusion PDEs on Shishkin mesh	1
Inequality-induced similarity measures for radial electronic probability densities in hydrogenic atoms	1
Improved rotating Kratzer–Fues oscillator: eigenenergies, eigenfunctions, coherent states and ladder operators	1
Shishkin mesh based septic Hermite interpolation algorithm for time-dependent singularly perturbed convection–diffusion models	1
Quantum similarity and QSPR in Euclidean-, and Minkowskian–Banach spaces	1
Wavelet solution of a strongly nonlinear Lane–Emden equation	1
Beyond the SNR-resolution uncertainty principle: Optimized derivative fast Fourier transform for NMR diagnostics in medicine	1
Analytical approach of Hilfer fractional order differential equations using iterative Laplace transform method	1
Numerical analysis of fourth-order multi-term fractional reaction-diffusion equation arises in chemical reactions	1
Inductive proof of Borchardt’s theorem	1
Correction to: High-energy two-electron transfer in ion-atom collisions	1
Induced representations of Dihedral groups ($$D_n$$) from its subgroups and to the Symmetric groups ($$S_n$$): Applications to Nanotubes, Gel’fand states Tableaus and Spectroscopy	1
Vertex and face colorings of dodecahedron and its distortions for all irreducible representations: insights into dynamic chirality, pentagonal, Jahn–Teller and elongated distortions	1
Topological charges of fullerenes	1
Optimizing Arrhenius parameters for multi-step reactions via metaheuristic algorithms	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
Solving singular boundary value problems using higher-order compact finite difference schemes with a novel higher-order implementation of Robin boundary conditions	1