Journal of Mathematical Chemistry

Article	Citations
Graph realization of sets of integers	55
A cost-efficient numerical algorithm for the determinants of heptadiagonal matrices with Toeplitz structure	48
A low-cost, two-step fourteenth-order phase-fitting approach to tackling problems in chemistry	36
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	30
Bonding alkane attributes with topological indices: a statistical intervention	27
3D quantitative structure–activity relationships study on anti-gastric cancer of chrysin derivatives	24
Information-theoretic spreading measures of a particle confined in a 3D infinite spherical well	20
A novel approach for solving nonlinear singular boundary value problems arising in various physical models	19
Positive equilibria of power law kinetic systems with kinetics-based decompositions	18
On properties of the first inverse Nirmala index	18
Polyhedral geometry and combinatorics of an autocatalytic ecosystem	17
A phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	17
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
High-order symmetric and energy-preserving collocation integrators for the second-order Hamiltonian system	16
Dynamical behavior of a classical stochastic delayed chemostat model	15
Correction: The dual descriptor potential	14
On the spectral radius of antidiagonal block operator matrices	14
Energy and information-entropic measures of Hulthén potential in D dimension by a new approximation to centrifugal term	13
Condensed-to-bond dual descriptor for the analysis of electron density rearrangement in π-conjugated compounds	12
Dendrimer eigen-characteristics	12
A time two-grid difference method for nonlinear generalized viscous Burgers’ equation	12
Two different types of kinetics, where the initial rate increases faster or slower than the reactant concentration, can coexist on bell-shaped kinetic dependencies	12
A robust numerical technique for weakly coupled system of parabolic singularly perturbed reaction–diffusion equations	11
Optimization of hyperparameters of Gaussian process regression with the help of а low-order high-dimensional model representation: application to a potential energy surface	11
A first-rate fourteenth-order phase-fitting approach to solving chemical problems	11

Theoretical prediction of Gruneisen parameter for chalcopyrites	11
An efficient numerical algorithm for solving linear systems with cyclic tridiagonal coefficient matrices	11
Laplace transform method in one dimensional quantum mechanics on the semi infinite axis	11
Topological entropies of single walled carbon nanotubes	10
A comparative study of cubic UAT and cubic UAH tension B-splines DQM for convection-diffusion equation: a statistical validation	10
On the thermal properties of pure and defective Ψ-graphene nanotubes by molecular dynamics simulations	10
On mixed metric dimension of crystal cubic carbon structure	10
A multistep method with optimal phase and stability properties for problems in quantum chemistry	10
An exceedingly effective and inexpensive two-step, fourteenth-order phase-fitting method for solving quantum chemical issues	9
Dynamical behaviors of a stochastic multi-molecule biochemical reaction model with Ornstein-Uhlenbeck process	9
CMMSE: a nonparametric test for grouping factor levels: an application to cocoa breeding experiments in acidic soils	9
Locating a double vacancy or Stone–Wales point defect on a hexagonal quantum grid	9
A new approach of Rényi’s information measures	9
General relationships between the kinetic characteristics of bulk and geminate recombination of radicals in solutions	8
Relationship between Lennard-Jones potential and physico-chemical parameters	8
Molecular dynamics simulation of the mechanical properties of multi-walled nanotube comprising X-graphene and Y-graphene with different stacking orders	8
Moment independent uncertainty importance measure for stochastic systems based on Gaussian process	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
Bernstein and Gegenbauer-wavelet collocation methods for Bratu-like equations arising in electrospinning process	8
Global dynamics of solutions for enzyme catalysed models with almost periodic oscillatory input	7
A modified cusp condition for the single density equations of DFT and orbital-free DFT for atoms	7
Various mechanisms for double capture from helium targets by alpha particles	7
Applicability of noninteger bessel type orbital basis sets: numerical and analytical approaches	7
In silico induction of missense mutation in NNRTI protein: computational modelling and stability study of modelled proteins	7
An efficient approximation algorithm for the nonlinear reaction: diffusion equations in an electro catalytic thin film models using Hosoya polynomials	7
Topological indices and entropies of triangular and rhomboidal tessellations of kekulenes with applications to NMR and ESR spectroscopies	7
Fourth-order energy-preserving time integrator for solving the sine-Gordon equation	7
Average energy and Shannon entropy of a confined harmonic oscillator in a time-dependent moving boundary	7
Solution of chemical reaction model using Haar wavelet method with Caputo derivative	7
Theoretical model for the prediction of lattice energy of diatomic metal halides	6
Bounds for the Gutman–Milovanović index and some applications	6
Progress in the valorization of biomass: a statistical perspective	6
Three-dimensional Haar wavelet method for singularly perturbed elliptic boundary value problems on non-uniform meshes	6
3-Point block backward differentiation formula with an off-step point for the solutions of stiff chemical reaction problems	6
Geometric-algebraic approach to aqueous solutions of diprotic acids and its buffer mixtures	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
Chiral symmetry breaking: Frank model for the evolution of homochirality described by population dynamics	6
Pivotal condensation and chemical balancing	6
Mathematical exploration on control of bifurcation for a plankton–oxygen dynamical model owning delay	6
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	6
Characteristic polynomials, spectral-based Riemann-Zeta functions and entropy indices of n-dimensional hypercubes	6
On the Raleigh–Ritz variational method. Non-orthogonal basis set	6
Correction to: Thermal interaction in two‑layered solid fuel system	5
Atomic electronegativity based on hardness and floating spherical gaussian orbital approach	5
Closed-form representations of the Coulomb integral over hydrogenic orbitals	5
Numerical solutions of one-dimensional Gelfand equation with fractional Laplacian	5
A simplified a posteriori error analysis of a second-order difference scheme for a singularly perturbed convection-diffusion problem	5
Comment on “He-Laplace variational iteration method for solving the nonlinear equations arising in chemical kinetics and population dynamics”	5
Is the Tanimoto similarity a metric?	5

Multiple-attribute decision making for green sustainable recycling partner selection based on linguistic r, s, t-spherical fuzzy aggregation information	5
Stereoisograms for three-membered heterocycles: V. Factor-group method for type-itemized enumeration of oxiranes under an RS-stereoisomeric group	5
Modeling of isothermal supersaturation of solutions in a porous medium: estimation of it’s possible degree	5
High-resolution at 3T for in vivo derivative NMR spectroscopy in medical diagnostics of ovarian tumor: exact quantification by shape estimations	5
Advancing understanding of molecular interactions: computational studies on DNA nucleobases and gold nanoparticles using density functional theory	5
Analytical solutions for the rate equations of some two-step kinetic schemes including a reversible first order later step	5
The kinetics of three coupled irreversible elementary reactions: two parallel mixed second order reactions followed by a first order reaction	5
On the efficient and accurate determinant evaluation of periodic tridiagonal Toeplitz matrices	5
Complete forcing numbers of hexagonal systems II	5
Comment on “a new approach to solve the Schrödinger equation with an anharmonic sextic potential”	5
Cost-reduction implicit exponential Runge–Kutta methods for highly oscillatory systems	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
Analytical Solutions of the Molecular Kratzer-Feus potential by means of the Nikiforov-Uvarov Method	5
Local softness and local molecular quantum similarity relationship: quantification of the local softness within a molecular ensemble	5
Mechanochemistry of degree two	5
The cut method on hypergraphs for the Wiener index	5
Tutte polynomials for some chemical polycyclic graphs	5
Approximate solutions to a degenerate reaction–diffusion model: a pragmatic sharp front approach	5
A network-based parametrization of positive steady states of power-law kinetic systems	5
The determination of point groups from imprecise molecular geometries	5
Fibonacci wavelet collocation method for the numerical approximation of fractional order Brusselator chemical model	5
Analysis of a general reaction–diffusion model using Lie symmetries and conservation laws	4
Information theoretical statistical discrimination measures for electronic densities	4
Thermodynamical quantities of silver mono halides from spectroscopic data	4
Novel exponentially fitted two-derivative Runge–Kutta methods for solving the radial Schrödinger equation	4
Theorem on rates of alignment of electronegativities of atoms in the process of formation of a chemical bond in a binary molecule	4
Photodetachment of the outer-most electron(s) in few-electron atomic systems. Variational principle for the cross sections	4
A review on recent theoretical approaches made in the discovery of potential Covid-19 therapeutics	4
Analysis of optimal iterative methods from a dynamical point of view by studying their stability properties	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
Intrinsic timing in classical master equation dynamics from an extended quadratic format of the evolution law	4
A comparative simulation study of piezoelectric properties in zigzag and armchair boron nitride nanotubes: by discovering a pioneering protocol	4
Chirality for simple graphs of size up to 12	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
Asymptotic behavior of Clebsch–Gordan coefficients	4
Convergence analysis of optimal iterative family for multiple roots and its applications	4
Spatiotemporal complexity in a diffusive Brusselator model	4
An implicit scheme for time-fractional coupled generalized Burgers’ equation	4
Positive steady states of a class of power law systems with independent decompositions	4
Solution of the modified Yukawa–Kratzer potential under influence of the external fields and its thermodynamic properties	3
Persistence and stability of a class of kinetic compartmental models	3
Fractal equation of motion of a non-Gaussian polymer chain: investigating its dynamic fractal response using an ancient Chinese algorithm.	3
Quantifying the distortion by spin–orbit and spin–spin coupling in molecular clusters using Molecular Quantum Similarity	3
Family of fourth-order optimal classes for solving multiple-root nonlinear equations	3
Exact analytical ground state solution of 1D H$$_2^+$$ with soft Coulomb potential	3
On topological indices of third type of hex-derived networks	3
A high-order B-spline collocation method for solving a class of nonlinear singular boundary value problems	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
An optimal eighth order derivative free multiple root finding numerical method and applications to chemistry	3
Exponential topological indices: optimal inequalities and applications	3
A Rayleigh–Ritz Method for Numerical Solutions of Linear Fredholm Integral Equations of the Second Kind	3
Extremely broken generalized $$\mathcal{P}\mathcal{T}$$ symmetry	3
Solving the Mostar index inverse problem	3
An alternative approach to normalizing the Coulomb $$R_{n \ell }(r)$$ radial solutions	3
Stability analysis for Butlerov chemical reaction in batch reactor	3
The truncated Coulomb potential revisited	3
Theoretical prediction of thermoelastic properties of bismuth ferrite by a new approach	3
Positive solutions to the nonlinear reactor model by variational iteration method	3
Exact solutions of an asymmetric double well potential	3
An approach to Hammond’s principle through Kullback–Leibler’s entropy	3
A close-up to the bond-breaking and bond-forming using information theory	3
An efficient computational technique and its convergence analysis for a class of doubly singular boundary value problems	3
Investigation of chemical space networks using graph measures and random matrix theory	3
An adaptive Steffensen-like families for solving nonlinear systems using frozen divided differences	3
Optical solutions to the truncated M-fractional Schrödinger–KdV equation via an analytical method	3
Shape analysis of an axisymmetric pendant drop using minimization of free energy	3
On the variable inverse sum deg index: theory and applications	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
Symmetry analysis of irregular objects	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
Conservation laws for extended generalized Cahn–Hilliard–Kuramoto–Sivashinsky equation in any dimension	3
Guest editorial for the special collection of mathematical chemistry papers	2
Peripherality in networks: theory and applications	2
Second-order convergent scheme for time-fractional partial differential equations with a delay in time	2
Calculation of topological indices along with MATLAB coding in QSPR analysis of calcium channel-blocking cardiac drugs	2
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	2
Analytical properties and solutions of a modified Lindemann mechanism with three reaction rate constants	2
On the exact revival of Morse oscillator wave packets	2

Long-term and short-term asymptotes of reaction rate constants in the presence of reactivity anisotropy	2
Determination of unknown molecular properties in molecular spaces	2
A study of Fermionic Cooper pairs	2
Influence of different diffusion rates of reaction reagents on the synthesis of yttrium aluminium garnet (YAG)	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
Unsteady triple diffusive oscillatory flow in a Voigt fluid	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
Low-order efficient Adams–Bashforth–Moulton methods for first-order IVPs with oscillating solutions	2
Regions of existence and uniqueness for singular nonlinear diffusion problems	2
Some new results on energy of graphs with self loops	2
Intraspecific and monotone enzyme catalysis with oscillatory substrate and inhibitor supplies	2
Analytical enclosure of the set of solutions of the three-species multivariate curve resolution problem	2
Topological indices and graph entropies for carbon nanotube Y-junctions	2
Rod-packing arrangements of invariant tori in solenoidal vector fields with cubic symmetries	2
Fermi–Dirac entropy as a measure of electron interactions	2
Codimension-2 bifurcations on the curve of the Neimark–Sacker bifurcation for a discrete-time chemical model	2
On irregularity integral Sombor indices: theory and chemical applications	2
Highly efficient, singularly P-stable, and low-cost phase-fitting two-step method of 14th order for problems in chemistry	2
Hybrid random batch idea and nonlinear conjugate gradient method for accelerating charged polymer dynamics simulation	2
Chemically inspired Erdős–Rényi hypergraphs	2
Direction independence as a key property to derive a particle speed distribution in real gases	2
Integral feedback in synthetic biology: negative-equilibrium catastrophe	2
Efficient computational method for singularly perturbed Burger-Huxley equations	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
Maximally distance-unbalanced trees	2
On exponential geometric-arithmetic index of graphs	2
Empirically exploring the space of monostationarity in dual phosphorylation	2
Computational repurposing of drugs for viral diseases and current and future pandemics	2
An optimal computational method for a general class of nonlinear boundary value 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
New insights into aromaticity, Kekulé structures, Dewar structures of armchair versus zigzag carbon nanotubes through delta, matching and spectral polynomials	2
A quartic trigonometric B-spline collocation method for a general class of nonlinear singular boundary value problems	2
Graph derivative indices interpretation from the quantum mechanics perspective	2
Interpretation of covolume in an extension of the Redlich–Kwong equation of state for real gases	2
Combinatorial S-function method for relativistic spinor states of 5g-row dimers: (E-121)2 to (E-137)2	2
Augmented ant colony algorithm for virtual drug discovery	2
Average energy and quantum similarity of a time dependent quantum system subject to Pöschl–Teller potential	2
Investigation of real-world second-order singular differential equations by optimal homotopy analysis technique	2
On a multi-fractional model for biogas production for a cellulose-based substrate	2
Slow invariant manifold assessment for efficient production of H2SO4 by SO2: a computational approach	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
Numerical solution of one- and two-dimensional Hyperbolic Telegraph equation via Cubic–Quartic Hyperbolic B-Spline DQM: a statistical validity	2
Entropy of hexagonal ice monolayer and of other three-coordinated systems	2
On the Rayleigh-Ritz method	2
An $$\varrho $$-uniformly convergent technique for singularly perturbed problems, with an interior turning point occurring in chemical processes	1
Solving singular boundary value problems using higher-order compact finite difference schemes with a novel higher-order implementation of Robin boundary conditions	1
The total quasi-steady-state for multiple alternative substrate reactions	1
Topological charges of fullerenes	1
Turing instability and pattern formation in a diffusive Sel’kov–Schnakenberg system	1
Comparative study of elastic properties of some inorganic and organic molecular crystals from EOS	1
Modeling and simulation of diffusion flames of $${\text {H}}_{2}$$ and methyl formate using the REDIM method	1
A machine learning framework for predicting synergistic and antagonistic drug combinatorial efficacy	1
Quantum similarity index and Rényi complexity ratio of Kratzer type potential and compared with that of inverse square and Coulomb type potentials	1
A phase-fitting, first, second and third derivatives phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	1
Einstein-Smoluchowski-type relations for real gases	1
The $$\gamma$$ function in quantum theory II. Mathematical challenges and paradoxa	1
Time-dependent Langevin modeling and Monte–Carlo simulations of diffusion in one-dimensional ion channels	1
Cross section sensitivity to perturbation strengths in distorted waves for double electron capture by alpha particles from helium targets	1
Numerical approximation of higher order singular boundary value problem by using Haar functions	1
Efficient implementation of advanced Richardson Extrapolation in an atmospheric chemical scheme	1
Weakly reversible single linkage class realizations of polynomial dynamical systems: an algorithmic perspective	1
Quantum similarity and QSPR in Euclidean-, and Minkowskian–Banach spaces	1
An efficient numerical technique for solving nonlinear singularly perturbed reaction diffusion problem	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
An approach to local electron energy in atoms through Rényi’s entropy	1
Accurate and efficient flux-corrected finite volume approximation for the fragmentation problem	1
A division-free algorithm for numerically evaluating the determinant of a specific quasi-tridiagonal matrix	1
A possible generalization Shannon’s entropy using q-calculus	1
CMMSE: numerical analysis of a chemical targeting model	1
Correction: Why local softness and local hyper–softness are more appropriate local reactivity descriptors than dual descriptor and Fukui functions?	1
Molien generating functions and integrity bases for the action of the $${{\mathrm {SO(3)}}}$$ and $${{\mathrm {O(3)}}}$$ groups on a set of vectors	1
Quantum expectation values and Shannon entropy in diatomic molecular systems	1
Improved rotating Kratzer–Fues oscillator: eigenenergies, eigenfunctions, coherent states and ladder operators	1
Optimizing Arrhenius parameters for multi-step reactions via metaheuristic algorithms	1
A new approach to solve the Schrodinger equation with an anharmonic sextic potential	1
Application of floating spherical Gaussian orbital approach in redefining the atomic periodic descriptor	1
Sudden excitations of harmonic normal modes	1
The dual descriptor potential	1
CMMSE: analysis and comparison of some numerical methods to solve a nonlinear fractional Gross–Pitaevskii system	1
The BROCODE model: a novel mathematical model for the Briggs–Rauscher reaction	1
A mathematical investigation of Landauer’s principle	1
Significance of Arrhenius activation energy on three-dimensional unsteady nanofluid flow with nonlinear thermal radiation and Joule heating via wavelet technique	1
A new 2-level implicit high accuracy compact exponential approximation for the numerical solution of nonlinear fourth order Kuramoto–Sivashinsky and Fisher–Kolmogorov equations	1
Applications of the inverse degree index to molecular structures	1
Analysis of mass-action systems by split network translation	1
Path integral for the quartic oscillator: an accurate analytic formula for the partition function	1
To a mechanical model of synthetic catch-bonds	1
High-order structure-preserving schemes for the regularized logarithmic Schrödinger equation	1
Resolving the problem of multiple control parameters in optimized Borel-type summation	1
Comment on “Diferential transform method for the solutions to some initial value problems in chemistry”	1
A very efficient and sophisticated fourteenth-order phase-fitting method for addressing chemical issues	1
Mathematical modeling and analysis for Michaelis–Menten kinetics	1
Shishkin mesh based septic Hermite interpolation algorithm for time-dependent singularly perturbed convection–diffusion models	1
Wavelet solution of a strongly nonlinear Lane–Emden equation	1