Journal of Mathematical Chemistry

Article	Citations
Graph realization of sets of integers	50
A cost-efficient numerical algorithm for the determinants of heptadiagonal matrices with Toeplitz structure	42
A low-cost, two-step fourteenth-order phase-fitting approach to tackling problems in chemistry	35
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	26
3D quantitative structure–activity relationships study on anti-gastric cancer of chrysin derivatives	24
On properties of the first inverse Nirmala index	22
A phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	17
Information-theoretic spreading measures of a particle confined in a 3D infinite spherical well	16
Asymptotic limit-cycle analysis of oscillating chemical reactions	16
Complete forcing numbers of hexagonal systems	15
High-order symmetric and energy-preserving collocation integrators for the second-order Hamiltonian system	15
A novel approach for solving nonlinear singular boundary value problems arising in various physical models	14
Positive equilibria of power law kinetic systems with kinetics-based decompositions	14
Bonding alkane attributes with topological indices: a statistical intervention	13
Polyhedral geometry and combinatorics of an autocatalytic ecosystem	13
Extreme properties of the initial rate of the four-stage reaction of enzyme catalyzed ATP hydrolysis	12
Condensed-to-bond dual descriptor for the analysis of electron density rearrangement in π-conjugated compounds	12
Dynamical behavior of a classical stochastic delayed chemostat model	12
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	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	11
Energy and information-entropic measures of Hulthén potential in D dimension by a new approximation to centrifugal term	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
On the spectral radius of antidiagonal block operator matrices	11
Correction: The dual descriptor potential	11
Theoretical prediction of Gruneisen parameter for chalcopyrites	10

Dendrimer eigen-characteristics	10
An efficient numerical algorithm for solving linear systems with cyclic tridiagonal coefficient matrices	10
Laplace transform method in one dimensional quantum mechanics on the semi infinite axis	10
In vivo derivative NMR spectroscopy for simultaneous improvements of resolution and signal-to-noise-ratio: Case study, Glioma	10
A robust numerical technique for weakly coupled system of parabolic singularly perturbed reaction–diffusion equations	10
A time two-grid difference method for nonlinear generalized viscous Burgers’ equation	10
On the thermal properties of pure and defective Ψ-graphene nanotubes by molecular dynamics simulations	9
A first-rate fourteenth-order phase-fitting approach to solving chemical problems	9
On mixed metric dimension of crystal cubic carbon structure	9
A comparative study of cubic UAT and cubic UAH tension B-splines DQM for convection-diffusion equation: a statistical validation	9
Topological entropies of single walled carbon nanotubes	9
Dynamical behaviors of a stochastic multi-molecule biochemical reaction model with Ornstein-Uhlenbeck process	8
Numerical representations of AB-type copolymer complexes: analysis of 1H NMR chemical shift patterns in terms of a Smith–Cantor set	8
CMMSE: a nonparametric test for grouping factor levels: an application to cocoa breeding experiments in acidic soils	8
An exceedingly effective and inexpensive two-step, fourteenth-order phase-fitting method for solving quantum chemical issues	8
Locating a double vacancy or Stone–Wales point defect on a hexagonal quantum grid	8
A multistep method with optimal phase and stability properties for problems in quantum chemistry	8
A modified cusp condition for the single density equations of DFT and orbital-free DFT for atoms	7
Relationship between Lennard-Jones potential and physico-chemical parameters	7
Bernstein and Gegenbauer-wavelet collocation methods for Bratu-like equations arising in electrospinning process	7
Moment independent uncertainty importance measure for stochastic systems based on Gaussian process	7
Molecular dynamics simulation of the mechanical properties of multi-walled nanotube comprising X-graphene and Y-graphene with different stacking orders	7
General relationships between the kinetic characteristics of bulk and geminate recombination of radicals in solutions	7
Applicability of noninteger bessel type orbital basis sets: numerical and analytical approaches	7
Steady spectra of supreme resolution and lowest noise in high-order optimized derivative fast Fourier transform for ovarian NMR spectroscopy	7
Solution of chemical reaction model using Haar wavelet method with Caputo derivative	6
In silico induction of missense mutation in NNRTI protein: computational modelling and stability study of modelled proteins	6
Various mechanisms for double capture from helium targets by alpha particles	6
An efficient approximation algorithm for the nonlinear reaction: diffusion equations in an electro catalytic thin film models using Hosoya polynomials	6
Theoretical model for the prediction of lattice energy of diatomic metal halides	6
Global dynamics of solutions for enzyme catalysed models with almost periodic oscillatory input	6
3-Point block backward differentiation formula with an off-step point for the solutions of stiff chemical reaction problems	6
Mathematical exploration on control of bifurcation for a plankton–oxygen dynamical model owning delay	6
Topological indices and entropies of triangular and rhomboidal tessellations of kekulenes with applications to NMR and ESR spectroscopies	6
Fourth-order energy-preserving time integrator for solving the sine-Gordon equation	6
Average energy and Shannon entropy of a confined harmonic oscillator in a time-dependent moving boundary	6
Is the Tanimoto similarity a metric?	5
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	5
Geometric-algebraic approach to aqueous solutions of diprotic acids and its buffer mixtures	5
Characteristic polynomials, spectral-based Riemann-Zeta functions and entropy indices of n-dimensional hypercubes	5
Comment on “a new approach to solve the Schrödinger equation with an anharmonic sextic potential”	5
Approximate solutions to a degenerate reaction–diffusion model: a pragmatic sharp front approach	5
Fibonacci wavelet collocation method for the numerical approximation of fractional order Brusselator chemical model	5
Tutte polynomials for some chemical polycyclic graphs	5
Chiral symmetry breaking: Frank model for the evolution of homochirality described by population dynamics	5
Pivotal condensation and chemical balancing	5
Three-dimensional Haar wavelet method for singularly perturbed elliptic boundary value problems on non-uniform meshes	5
Complete forcing numbers of hexagonal systems II	5
Progress in the valorization of biomass: a statistical perspective	5
The cut method on hypergraphs for the Wiener index	5

Cost-reduction implicit exponential Runge–Kutta methods for highly oscillatory systems	5
Modeling of isothermal supersaturation of solutions in a porous medium: estimation of it’s possible degree	5
The determination of point groups from imprecise molecular geometries	5
Bounds for the Gutman–Milovanović index and some applications	5
Solving the Schrodinger equation of an electron in a periodic crystal potential through elliptic functions	5
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	5
A network-based parametrization of positive steady states of power-law kinetic systems	5
Multiple-attribute decision making for green sustainable recycling partner selection based on linguistic r, s, t-spherical fuzzy aggregation information	5
Comment on “He-Laplace variational iteration method for solving the nonlinear equations arising in chemical kinetics and population dynamics”	5
On the Raleigh–Ritz variational method. Non-orthogonal basis set	5
Analytical Solutions of the Molecular Kratzer-Feus potential by means of the Nikiforov-Uvarov Method	4
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	4
Chirality for simple graphs of size up to 12	4
Wavelet method for steady state immobilized enzyme kinetic model: an operational matrix approach	4
Local softness and local molecular quantum similarity relationship: quantification of the local softness within a molecular ensemble	4
On the efficient and accurate determinant evaluation of periodic tridiagonal Toeplitz matrices	4
A review on recent theoretical approaches made in the discovery of potential Covid-19 therapeutics	4
High-resolution at 3T for in vivo derivative NMR spectroscopy in medical diagnostics of ovarian tumor: exact quantification by shape estimations	4
Atomic electronegativity based on hardness and floating spherical gaussian orbital approach	4
Information theoretical statistical discrimination measures for electronic densities	4
Mechanochemistry of degree two	4
The kinetics of three coupled irreversible elementary reactions: two parallel mixed second order reactions followed by a first order reaction	4
Closed-form representations of the Coulomb integral over hydrogenic orbitals	4
Analytical solutions for the rate equations of some two-step kinetic schemes including a reversible first order later step	4
Correction to: Thermal interaction in two‑layered solid fuel system	4
An implicit scheme for time-fractional coupled generalized Burgers’ equation	4
Photodetachment of the outer-most electron(s) in few-electron atomic systems. Variational principle for the cross sections	4
Advancing understanding of molecular interactions: computational studies on DNA nucleobases and gold nanoparticles using density functional theory	4
Numerical solutions of one-dimensional Gelfand equation with fractional Laplacian	4
A simplified a posteriori error analysis of a second-order difference scheme for a singularly perturbed convection-diffusion problem	4
Positive steady states of a class of power law systems with independent decompositions	4
Stereoisograms for three-membered heterocycles: V. Factor-group method for type-itemized enumeration of oxiranes under an RS-stereoisomeric group	4
Persistence and stability of a class of kinetic compartmental models	3
Investigation of chemical space networks using graph measures and random matrix theory	3
An alternative approach to normalizing the Coulomb $$R_{n \ell }(r)$$ radial solutions	3
Optical solutions to the truncated M-fractional Schrödinger–KdV equation via an analytical method	3
An optimal eighth order derivative free multiple root finding numerical method and applications to chemistry	3
Conservation laws for extended generalized Cahn–Hilliard–Kuramoto–Sivashinsky equation in any dimension	3
Convergence analysis of optimal iterative family for multiple roots and its applications	3
Solving the Mostar index inverse problem	3
A comparative simulation study of piezoelectric properties in zigzag and armchair boron nitride nanotubes: by discovering a pioneering protocol	3
Novel exponentially fitted two-derivative Runge–Kutta methods for solving the radial Schrödinger equation	3
Solution of the modified Yukawa–Kratzer potential under influence of the external fields and its thermodynamic properties	3
The numerical solution of the adsorption integral equation with Langmuir-kernel Part 1: approximations	3
A close-up to the bond-breaking and bond-forming using information theory	3
Intrinsic timing in classical master equation dynamics from an extended quadratic format of the evolution law	3
The truncated Coulomb potential revisited	3
An approach to Hammond’s principle through Kullback–Leibler’s entropy	3
Fractal equation of motion of a non-Gaussian polymer chain: investigating its dynamic fractal response using an ancient Chinese algorithm.	3
Exact solutions of an asymmetric double well potential	3
Exponential topological indices: optimal inequalities and applications	3
Extremely broken generalized $$\mathcal{P}\mathcal{T}$$ symmetry	3
Computational properties of the arithmetic–geometric index	3
Spatiotemporal complexity in a diffusive Brusselator model	3
An effective multistep fourteenth-order phase-fitting approach to solving chemistry problems	3
q-Rényi’s entropy as a possible measure of electron correlation	3
Analysis of optimal iterative methods from a dynamical point of view by studying their stability properties	3
Thermodynamical quantities of silver mono halides from spectroscopic data	3
A Rayleigh–Ritz Method for Numerical Solutions of Linear Fredholm Integral Equations of the Second Kind	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
Shape analysis of an axisymmetric pendant drop using minimization of free energy	3
Exact analytical ground state solution of 1D H$$_2^+$$ with soft Coulomb potential	3
General nucleation-growth type kinetic models of nanoparticle formation: possibilities of finding analytical solutions	3
Quantifying the distortion by spin–orbit and spin–spin coupling in molecular clusters using Molecular Quantum Similarity	3
An efficient computational technique and its convergence analysis for a class of doubly singular boundary value problems	3
An adaptive Steffensen-like families for solving nonlinear systems using frozen divided differences	3
Asymptotic behavior of Clebsch–Gordan coefficients	3
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	3
Theorem on rates of alignment of electronegativities of atoms in the process of formation of a chemical bond in a binary molecule	3
Analysis of a general reaction–diffusion model using Lie symmetries and conservation laws	3
Slow invariant manifold assessment for efficient production of H2SO4 by SO2: a computational approach	2
Theoretical prediction of thermoelastic properties of bismuth ferrite by a new approach	2
An optimal computational method for a general class of nonlinear boundary value problems	2
Entropy of hexagonal ice monolayer and of other three-coordinated systems	2
Some new results on energy of graphs with self loops	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
A high-order B-spline collocation method for solving a class of nonlinear singular boundary value problems	2
Investigation of real-world second-order singular differential equations by optimal homotopy analysis technique	2
On the variable inverse sum deg index: theory and applications	2
A quartic trigonometric B-spline collocation method for a general class of nonlinear singular boundary value problems	2

Integral feedback in synthetic biology: negative-equilibrium catastrophe	2
On the exact revival of Morse oscillator wave packets	2
Amplitude equation for a diffusion–reaction system in presence of complexing reaction with the activator species: the Brusselator model	2
Highly efficient, singularly P-stable, and low-cost phase-fitting two-step method of 14th order for problems in chemistry	2
Fermi–Dirac entropy as a measure of electron interactions	2
Family of fourth-order optimal classes for solving multiple-root nonlinear equations	2
Unsteady triple diffusive oscillatory flow in a Voigt fluid	2
On exponential geometric-arithmetic index of graphs	2
Efficient computational method for singularly perturbed Burger-Huxley equations	2
Intraspecific and monotone enzyme catalysis with oscillatory substrate and inhibitor supplies	2
Second-order convergent scheme for time-fractional partial differential equations with a delay in time	2
Empirically exploring the space of monostationarity in dual phosphorylation	2
Guest editorial for the special collection of mathematical chemistry papers	2
Positive solutions to the nonlinear reactor model by variational iteration method	2
Chemically inspired Erdős–Rényi hypergraphs	2
Rod-packing arrangements of invariant tori in solenoidal vector fields with cubic symmetries	2
Augmented ant colony algorithm for virtual drug discovery	2
Regions of existence and uniqueness for singular nonlinear diffusion problems	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
Numerical solution of one- and two-dimensional Hyperbolic Telegraph equation via Cubic–Quartic Hyperbolic B-Spline DQM: a statistical validity	2
Influence of different diffusion rates of reaction reagents on the synthesis of yttrium aluminium garnet (YAG)	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
Stability analysis for Butlerov chemical reaction in batch reactor	2
An incomplete block-diagonalization approach for evaluating the determinants of bordered k-tridiagonal matrices	2
In vitro proton magnetic resonance spectroscopy at 14T for benign and malignant ovary: Part II, Signal processing by the parametric fast Padé transform	2
Peripherality in networks: theory and applications	2
Graph derivative indices interpretation from the quantum mechanics perspective	2
Computational repurposing of drugs for viral diseases and current and future pandemics	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
On the Rayleigh-Ritz method	2
Study of oxide-based nano cluster X3O4 (X = Ti, Fe and Zn) for biomedical applications: a CDFT approach	2
Determination of unknown molecular properties in molecular spaces	2
Interpretation of covolume in an extension of the Redlich–Kwong equation of state for real gases	2
Analytical enclosure of the set of solutions of the three-species multivariate curve resolution problem	2
Calculation of topological indices along with MATLAB coding in QSPR analysis of calcium channel-blocking cardiac drugs	2
Codimension-2 bifurcations on the curve of the Neimark–Sacker bifurcation for a discrete-time chemical model	2
Maximally distance-unbalanced trees	2
Symmetry analysis of irregular objects	2
Low-order efficient Adams–Bashforth–Moulton methods for first-order IVPs with oscillating solutions	2
On topological indices of third type of hex-derived networks	2
Improving chemical problem-solving through the use of a fourteenth-order phase-fitting method	1
An approach to local electron energy in atoms through Rényi’s entropy	1
Solution of quantum chemical problems by a very effective and relatively inexpensive two-step, fourteenth-order, phase-fitting procedure	1
Numerical treatment of singularly perturbed turning point problems with delay in time	1
A naïve HMO study of the casimir effect	1
Analytical properties and solutions of a modified Lindemann mechanism with three reaction rate constants	1
A phase-fitting, first, second and third derivatives phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	1
Normalizing the hydrogenic polar solutions $$\Theta _{\ell m}(\theta )$$ without Associated Legendre polynomials	1
A machine learning framework for predicting synergistic and antagonistic drug combinatorial efficacy	1
Comment on “Diferential transform method for the solutions to some initial value problems in chemistry”	1
A mathematical investigation of Landauer’s principle	1
The total quasi-steady-state for multiple alternative substrate reactions	1
A very efficient and sophisticated fourteenth-order phase-fitting method for addressing chemical issues	1
Molecular device design based on chemical reaction networks: state feedback controller, static pre-filter, addition gate control system and full-dimensional state observer	1
Shishkin mesh based septic Hermite interpolation algorithm for time-dependent singularly perturbed convection–diffusion models	1
Hybrid random batch idea and nonlinear conjugate gradient method for accelerating charged polymer dynamics simulation	1
Einstein-Smoluchowski-type relations for real gases	1
Combinatorial S-function method for relativistic spinor states of 5g-row dimers: (E-121)2 to (E-137)2	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
Enumeration of constitutional isomers of methyl alkanes by means of alkyl biradicals: equivalence of odd and even isomer series of symmetrical methyl alkanes	1
A phase-fitting and first derivative phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	1
Analysis of mass-action systems by split network translation	1
Fast breakdown-free algorithm for computing the determinants of a generalized comrade matrix	1
A fast numerical scheme for solving singular boundary value problems arising in various physical models	1
The use of a multistep, cost-efficient fourteenth-order phase-fitting method to chemistry problems	1
Correction: Why local softness and local hyper–softness are more appropriate local reactivity descriptors than dual descriptor and Fukui functions?	1
Resolving the problem of multiple control parameters in optimized Borel-type summation	1
Time-dependent Langevin modeling and Monte–Carlo simulations of diffusion in one-dimensional ion channels	1
Accurate and efficient flux-corrected finite volume approximation for the fragmentation problem	1
Topological charges of fullerenes	1
Sudden excitations of harmonic normal modes	1
Wavelet solution of a strongly nonlinear Lane–Emden equation	1
A study of Fermionic Cooper pairs	1
Application of floating spherical Gaussian orbital approach in redefining the atomic periodic descriptor	1
Long-term and short-term asymptotes of reaction rate constants in the presence of reactivity anisotropy	1
The $$\gamma$$ function in quantum theory II. Mathematical challenges and paradoxa	1
On irregularity integral Sombor indices: theory and chemical applications	1
Inverse problem for reconstruction of components from derivative envelope in ovarian MRS: Citrate quartet as a cancer biomarker with considerably decreased levels in malignant vs benign samples	1
Similarity analysis of chemical elements based on compounds network	1
Compact formulae for three-center nuclear attraction integrals over exponential type functions	1
On the HOMFLY polynomials of even trigonal bipyramid links	1
A conjecture on antisymmetrized geminal power wavefunctions	1
A possible generalization Shannon’s entropy using q-calculus	1
Unraveling the complexity of Exendin-4 folding through two distinct pathways	1
A new approach to solve the Schrodinger equation with an anharmonic sextic potential	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
Comparative study of elastic properties of some inorganic and organic molecular crystals from EOS	1
Optimizing Arrhenius parameters for multi-step reactions via metaheuristic algorithms	1
On a multi-fractional model for biogas production for a cellulose-based substrate	1
Cross section sensitivity to perturbation strengths in distorted waves for double electron capture by alpha particles from helium targets	1
Average energy and quantum similarity of a time dependent quantum system subject to Pöschl–Teller potential	1
Weakly reversible single linkage class realizations of polynomial dynamical systems: an algorithmic perspective	1
A division-free algorithm for numerically evaluating the determinant of a specific quasi-tridiagonal matrix	1
To a mechanical model of synthetic catch-bonds	1