Journal of Mathematical Chemistry

Article	Citations
Numerical simulation of the time fractional Gray-Scott model on 2D space domains using radial basis functions	79
Interpretation of covolume in an extension of the Redlich–Kwong equation of state for real gases	57
Family of fourth-order optimal classes for solving multiple-root nonlinear equations	45
Stability analysis for Butlerov chemical reaction in batch reactor	42
Investigation of real-world second-order singular differential equations by optimal homotopy analysis technique	39
Normalizing the hydrogenic polar solutions $$\Theta _{\ell m}(\theta )$$ without Associated Legendre polynomials	33
Positive equilibria of power law kinetic systems with kinetics-based decompositions	32
Stability of a reactor with Niederlinski criterion using RGA matrices	24
On the Rayleigh-Ritz method	14
Adaptive second derivative multistep methods for solving stiff chemical problems	14
Three conjectures on extended twin primes and the existence of isoboolean and singular primes inspired by relativistic quantum computing	14
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	13
On the efficient and accurate determinant evaluation of periodic tridiagonal Toeplitz matrices	13
3D quantitative structure–activity relationships study on anti-gastric cancer of chrysin derivatives	12
A cost-efficient numerical algorithm for the determinants of heptadiagonal matrices with Toeplitz structure	12
A possible way to quantify the philicity using molecular quantum similarity and chemical reactivity indices	12
Unraveling the complexity of Exendin-4 folding through two distinct pathways	11
Fibonacci wavelet collocation method for the numerical approximation of fractional order Brusselator chemical model	10
Solution of quantum chemical problems using an extremely successful and reasonably cost two-step, fourteenth-order phase-fitting approach	10
Editorial to the special issue of the Journal of Mathematical Chemistry “In Memoriam János Pipek”	10
Codimension-2 bifurcations on the curve of the Neimark–Sacker bifurcation for a discrete-time chemical model	9
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	9
The use of a multistep, cost-efficient fourteenth-order phase-fitting method to chemistry problems	9
On topological indices of third type of hex-derived networks	9
Investigation of thermodynamic properties of bilayer graphene under dual gating with perpendicular magnetic field	9

Graph realization of sets of integers	9
Multiple-attribute decision making for green sustainable recycling partner selection based on linguistic r, s, t-spherical fuzzy aggregation information	9
A network-based parametrization of positive steady states of power-law kinetic systems	8
An efficient multi-derivative numerical method for chemical boundary value problems	8
A 1-separation formula for the graph Kemeny constant and Braess edges	8
Comparative analysis of carbon cycle models via kinetic representations	8
A low-cost, two-step fourteenth-order phase-fitting approach to tackling problems in chemistry	8
Improving chemical problem-solving through the use of a fourteenth-order phase-fitting method	8
Generalized transmission neighbor indices: graph connectivity analysis and its chemical relevance	8
Highly efficient, singularly P-stable, and low-cost phase-fitting two-step method of 14th order for problems in chemistry	8
A phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	7
Homotopy perturbation method with three expansions	7
Comment on “He-Laplace variational iteration method for solving the nonlinear equations arising in chemical kinetics and population dynamics”	7
Extended Minkowski spaces, zero norms, and Minkowski hypersurfaces	7
A quartic trigonometric B-spline collocation method for a general class of nonlinear singular boundary value problems	7
Mean-based iterative methods for finding multiple roots in nonlinear chemistry problems	7
Analytical and statistical studies of Rodriguez–Velazquez indices	7
Two-step method with vanished phase-lag and its derivatives for problems in quantum chemistry: an economical case	6
On the variable inverse sum deg index: theory and applications	6
A new economical method with eliminated phase-lag and its derivative for problems in chemistry	6
Rod-packing arrangements of invariant tori in solenoidal vector fields with cubic symmetries	6
Bonding alkane attributes with topological indices: a statistical intervention	6
Might molecular symmetry operations exist “partially”?	6
Analytical angular solutions for the atom–diatom interaction potential in a basis set of products of two spherical harmonics: two approaches	6
On the modified generalized multidimensional KP equation in plasma physics and fluid dynamics in (3 + 1) dimensions	5
A novel approach for solving nonlinear singular boundary value problems arising in various physical models	5
On the exact revival of Morse oscillator wave packets	5
Chemically inspired Erdős–Rényi hypergraphs	5
Bivariate rational approximations of the general temperature integral	5
Rényi’s divergence as a chemical similarity criterion	5
Determination of unknown molecular properties in molecular spaces	5
Derivative shape estimations with resolved overlapped peaks and reduced noise for time signals encoded by NMR spectroscopy with and without water suppression	5
A new one-step method with three intermediate points in a variable step-size mode for stiff differential systems	5
Diffusion-influenced reactions in the presence of reactivity anisotropy as spots at the poles of a rigid sphere	5
High-order symmetric and energy-preserving collocation integrators for the second-order Hamiltonian system	5
Domination number of catacondensed hexagonal systems	5
Compressing multireference character of wave functions via fermionic mode optimization	5
Predicting slow relaxation timescales in open quantum systems	5
Augmented ant colony algorithm for virtual drug discovery	5
Influence of different diffusion rates of reaction reagents on the synthesis of yttrium aluminium garnet (YAG)	5
A naïve HMO study of the casimir effect	5
A phase-fitting, first and second derivatives phase-fitting singularly P-stable economical two-step method for problems in chemistry	5
A high-order compact finite difference scheme and its analysis for the time-fractional diffusion equation	5
A new spectral collocation method for solving Bratu-type equations using Genocchi polynomials	5
Information-theoretic spreading measures of a particle confined in a 3D infinite spherical well	5
On properties of the first inverse Nirmala index	5
Cost-reduction implicit exponential Runge–Kutta methods for highly oscillatory systems	4
The Collatz conjecture and the quantum mechanical harmonic oscillator	4
Asymptotic limit-cycle analysis of oscillating chemical reactions	4
The cut method on hypergraphs for the Wiener index	4

An efficient class of optimal sixteenth-order root-finding methods and their basins of attraction	4
Analytical enclosure of the set of solutions of the three-species multivariate curve resolution problem	4
Two-step, fourteenth-order, phase-fitting procedure with high efficiency and minimal cost for chemical problems	4
A time two-grid difference method for nonlinear generalized viscous Burgers’ equation	4
Solution of quantum chemical problems by a very effective and relatively inexpensive two-step, fourteenth-order, phase-fitting procedure	4
Evaluation of smooth reaction rate of noisy experimental data using Legendre series expansion	4
Enumeration of constitutional isomers of methyl alkanes by means of alkyl biradicals: equivalence of odd and even isomer series of symmetrical methyl alkanes	4
The two-step exponential decay reaction network: analysis of the solutions and relation to epidemiological SIR models with logistic and Gompertz type infection contact patterns	4
The kinetics of three coupled irreversible elementary reactions: two parallel mixed second order reactions followed by a first order reaction	4
Staying the course: iteratively locating equilibria of dynamical systems on Riemannian manifolds defined by point-clouds	4
Study of uncertainty, average energy, and thermodynamic quantities of the time dependent quantum system	4
Practical electronic ground- and excited-state calculation method for lanthanide complexes based on frozen core potential approximation to 4f electrons	4
Stereoisograms for three-membered heterocycles: V. Factor-group method for type-itemized enumeration of oxiranes under an RS-stereoisomeric group	4
Some new results on energy of graphs with self loops	4
Approximate solutions to a degenerate reaction–diffusion model: a pragmatic sharp front approach	4
Modeling of isothermal supersaturation of solutions in a porous medium: estimation of it’s possible degree	4
Tutte polynomials for some chemical polycyclic graphs	4
Complete forcing numbers of hexagonal systems	4
Unified Regression Model in Fitting Potential Energy Surfaces for Quantum Dynamics	4
Hess’ law requires modified mathematical rules for information entropy of interdependent chemical reactions	4
Polyhedral geometry and combinatorics of an autocatalytic ecosystem	4
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	4
Extreme properties of the initial rate of the four-stage reaction of enzyme catalyzed ATP hydrolysis	4
Similarity analysis of chemical elements based on compounds network	4
On exponential geometric-arithmetic index of graphs	4
Minimum distance-unbalancedness of trees	3
In vivo derivative NMR spectroscopy for simultaneous improvements of resolution and signal-to-noise-ratio: Case study, Glioma	3
Advancing understanding of molecular interactions: computational studies on DNA nucleobases and gold nanoparticles using density functional theory	3
Numerical investigation of two fractional operators for time fractional delay differential equation	3
Comparative study of elastic properties of some inorganic and organic molecular crystals from EOS	3
Mathematical modeling of hydrogen evolution by $${{{H}}}^{+}$$ and $${{{H}}}_{2}{{O}}$$ reduction at a rotating disk electrode: theoretical and numerical aspects	3
Correction: Why local softness and local hyper–softness are more appropriate local reactivity descriptors than dual descriptor and Fukui functions?	3
Wavelet method for steady state immobilized enzyme kinetic model: an operational matrix approach	3
Energy and information-entropic measures of Hulthén potential in D dimension by a new approximation to centrifugal term	3
Numerical solution of system of Emden-Fowler type equations by Bernstein collocation method	3
The linear response function $$\chi (\textbf{r}, \textbf{r}^{'})$$: another perspective	3
Graph entropies, enumeration of circuits, walks and topological properties of three classes of isoreticular metal organic frameworks	3
Correction: The dual descriptor potential	3
Theoretical prediction for thermoelastic properties of carbon nanotubes (CNTs) at different pressure or compression using equation of states	3
Einstein-Smoluchowski-type relations for real gases	3
A natural regularization of the adsorption integral equation with Langmuir-kernel	3
Modelling reduction of nitric oxide by hydrogen over supported catalysts	3
Dendrimer eigen-characteristics	3
Numerical solution of one- and two-dimensional Hyperbolic Telegraph equation via Cubic–Quartic Hyperbolic B-Spline DQM: a statistical validity	3
Resolving the problem of multiple control parameters in optimized Borel-type summation	3
Stereoisograms for three-membered heterocycles: V. Factor-group method for type-itemized enumeration of oxiranes under an RS-stereoisomeric group	3
Local softness and local molecular quantum similarity relationship: quantification of the local softness within a molecular ensemble	3
Correction: Why are the local hyper-softness and the local softness more appropriate local reactivity descriptors than the dual descriptor and the Fukui function, respectively?	3
The spectrum of the vertex quadrangulation of a 4-regular toroidal graph and beyond	3
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	2
A possible generalization Shannon’s entropy using q-calculus	2
Pure quadratization and solution of ordinary differential equations by probabilistic evolution theory with concurrent computation of coefficients using exact arithmetic	2
Empirically exploring the space of monostationarity in dual phosphorylation	2
Formulation of a phonon band calculation for molecular crystals using a coarse-grained coordinate approach under periodic boundary conditions	2
Nonexistence of local conservation laws for generalized Swift–Hohenberg equation	2
An economical two-step method with optimal phase and stability properties for problems in chemistry	2
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	2
Second-order convergent scheme for time-fractional partial differential equations with a delay in time	2
An implicit scheme for time-fractional coupled generalized Burgers’ equation	2
A new 2-level implicit high accuracy compact exponential approximation for the numerical solution of nonlinear fourth order Kuramoto–Sivashinsky and Fisher–Kolmogorov equations	2
Computational repurposing of drugs for viral diseases and current and future pandemics	2
A two-step singularly P-stable method with high phase and large stability properties for problems in chemistry	2
A first-rate fourteenth-order phase-fitting approach to solving chemical problems	2
On the HOMFLY polynomials of even trigonal bipyramid links	2
An effective multistep fourteenth-order phase-fitting approach to solving chemistry problems	2
On mixed metric dimension of crystal cubic carbon structure	2
An efficient operational matrix technique to solve the fractional order non-local boundary value problems	2
Analysis of optimal iterative methods from a dynamical point of view by studying their stability properties	2
Dynamical behavior of a classical stochastic delayed chemostat model	2
A semi-implicit predictor–corrector methods for time-fractional Benjamin–Bona–Mahony–Burgers equations	2
A phase-fitting, first, second and third derivatives phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	2
A fast numerical scheme for solving singular boundary value problems arising in various physical models	2
Entropy of hexagonal ice monolayer and of other three-coordinated systems	2
Analysis of mass-action systems by split network translation	2
Accurate and efficient flux-corrected finite volume approximation for the fragmentation problem	2
A machine learning framework for predicting synergistic and antagonistic drug combinatorial efficacy	2
Optimized derivative fast Fourier transform with high resolution and low noise from encoded time signals: Ovarian NMR spectroscopy	2
Identification of potential oral cancer drugs as Bcl-2 inhibitors from known anti-neoplastic agents through docking studies	2
Optimizing Arrhenius parameters for multi-step reactions via metaheuristic algorithms	2
An efficient numerical algorithm for solving linear systems with cyclic tridiagonal coefficient matrices	2

Mechanochemistry of degree two	2
High-resolution at 3T for in vivo derivative NMR spectroscopy in medical diagnostics of ovarian tumor: exact quantification by shape estimations	2
Laplace transform method in one dimensional quantum mechanics on the semi infinite axis	2
Linear forms in logarithms and the mathematical method of diophantine equations: applications in chemistry and physics	2
Atomic electronegativity based on hardness and floating spherical gaussian orbital approach	2
Atom-bond sum-connectivity index	2
Numerical solutions of one-dimensional Gelfand equation with fractional Laplacian	2
Optimization of hyperparameters of Gaussian process regression with the help of а low-order high-dimensional model representation: application to a potential energy surface	2
Application of Euler–Newton homotopy method for azeotrope prediction in vacuum distillation	2
Regions of existence and uniqueness for singular nonlinear diffusion problems	2
High-energy two-electron transfer in ion-atom collisions	2
On the spectral radius of antidiagonal block operator matrices	2
Analytical Solutions of the Molecular Kratzer-Feus potential by means of the Nikiforov-Uvarov Method	2
Two different types of kinetics, where the initial rate increases faster or slower than the reactant concentration, can coexist on bell-shaped kinetic dependencies	2
Positive steady states of a class of power law systems with independent decompositions	2
Dynamical behaviors of a stochastic multi-molecule biochemical reaction model with Ornstein-Uhlenbeck process	2
Efficient computational method for singularly perturbed Burger-Huxley equations	2
A new approach to solve the Schrodinger equation with an anharmonic sextic potential	2
Laws of physical chemistry: a potential tool for generating some series and to evaluate their sum	2
Integral feedback in synthetic biology: negative-equilibrium catastrophe	1
In vitro proton magnetic resonance spectroscopy at 14T for benign and malignant ovary: Part I, signal processing by the nonparametric fast Padé transform	1
He–Laplace variational iteration method for solving the nonlinear equations arising in chemical kinetics and population dynamics	1
The $$\gamma$$ function in quantum theory II. Mathematical challenges and paradoxa	1
Relativistic decay rates of one-electron atoms	1
Minimum-uncertainty coherent states of the hyperbolic and trigonometric Rosen–Morse oscillators	1
Numerical approximation of higher order singular boundary value problem by using Haar functions	1
Theorem on rates of alignment of electronegativities of atoms in the process of formation of a chemical bond in a binary molecule	1
The dual descriptor potential	1
Chirality for simple graphs of size up to 12	1
Anisotropic two-body problem under the Buckingham potential	1
Critical scaling of lattice polymers confined to a box without endpoint restriction	1
q-Rényi’s entropy as a possible measure of electron correlation	1
On graphs preserving PI index upon edge removal	1
Maximally distance-unbalanced trees	1
CMMSE: a nonparametric test for grouping factor levels: an application to cocoa breeding experiments in acidic soils	1
An improved Euler method for time fractional nonlinear subdiffusion equations with initial singularity	1
Rational approximations to pie: transcendental π and Euler’s Constant e	1
Numerical representations of AB-type copolymer complexes: analysis of 1H NMR chemical shift patterns in terms of a Smith–Cantor set	1
Eigensolution of the Klein–Gordon equation for modified Yukawa–Kratzer potential and its applications using parametric Nikiforov–Uvarov and SUSYQM method	1
An exceedingly effective and inexpensive two-step, fourteenth-order phase-fitting method for solving quantum chemical issues	1
Guest editorial for the special collection of mathematical chemistry papers	1
Application of floating spherical Gaussian orbital approach in redefining the atomic periodic descriptor	1
Theoretical prediction of Gruneisen parameter for chalcopyrites	1
Super-stable spline-in-tension numerical method of order three(four) for the second order nonlinear IVPs	1
Unsteady triple diffusive oscillatory flow in a Voigt fluid	1
Comment on “Diferential transform method for the solutions to some initial value problems in chemistry”	1
Efficient implementation of advanced Richardson Extrapolation in an atmospheric chemical scheme	1
Topological entropies of single walled carbon nanotubes	1
Photodetachment of the outer-most electron(s) in few-electron atomic systems. Variational principle for the cross sections	1
The total quasi-steady-state for multiple alternative substrate reactions	1
A multistep method with optimal phase and stability properties for problems in quantum chemistry	1
A mathematical investigation of Landauer’s principle	1
Stability and computational results for chemical kinetics reactions in enzyme	1
Topological charges of fullerenes	1
Wavelet solution of a strongly nonlinear Lane–Emden equation	1
An approach to chemical hardness through shannon’s entropy	1
Computational modelling studies on in silico missenses in COVID-19 proteins and their effects on ligand–protein interactions	1
An optimal computational method for a general class of nonlinear boundary value problems	1
Weakly reversible CF-decompositions of chemical kinetic systems	1
Thermodynamical quantities of silver mono halides from spectroscopic data	1
An incomplete block-diagonalization approach for evaluating the determinants of bordered k-tridiagonal matrices	1
CMMSE: analysis and comparison of some numerical methods to solve a nonlinear fractional Gross–Pitaevskii system	1
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	1
Long-term and short-term asymptotes of reaction rate constants in the presence of reactivity anisotropy	1
A new improved economical finite difference method for problems in quantum chemistry	1
On the thermal properties of pure and defective Ψ-graphene nanotubes by molecular dynamics simulations	1
The application of a fourteenth-order phase-fitting approach to enhance chemical problem-solving	1
A comparative study of cubic UAT and cubic UAH tension B-splines DQM for convection-diffusion equation: a statistical validation	1
Intraspecific and monotone enzyme catalysis with oscillatory substrate and inhibitor supplies	1
Correction to: Thermal interaction in two‑layered solid fuel system	1
Induced H-packing k-partition problem in certain carbon based nanostructures	1
A review on recent theoretical approaches made in the discovery of potential Covid-19 therapeutics	1
The inertia and energy gap of a vertex-decorated graph with identically weighted ‘internal’ edges and beyond	1
Quantum-mechanical four-body versus semi-classical three-body theories for double charge exchange in collisions of fast alpha particles with helium targets	1
A new method with vanished phase-lag and its derivatives of the highest order for problems in quantum chemistry	1
Theoretical understanding of mechanochemical (ball-milling) synthesis of thioethers: a CDFT approach	1
A robust numerical technique for weakly coupled system of parabolic singularly perturbed reaction–diffusion equations	1
Information theoretical statistical discrimination measures for electronic densities	1
Graph derivative indices interpretation from the quantum mechanics perspective	1
Endotactic and strongly endotactic networks with infinitely many positive steady states	1
Time-dependent Langevin modeling and Monte–Carlo simulations of diffusion in one-dimensional ion channels	1
Comment on “Semi-exact solutions of sextic potential plus a centrifugal term”	1
Improved rotating Kratzer–Fues oscillator: eigenenergies, eigenfunctions, coherent states and ladder operators	1
Fermi–Dirac entropy as a measure of electron interactions	1
Shishkin mesh based septic Hermite interpolation algorithm for time-dependent singularly perturbed convection–diffusion models	1
An $$\varrho $$-uniformly convergent technique for singularly perturbed problems, with an interior turning point occurring in chemical processes	1
Peripherality in networks: theory and applications	1
Analysis of solutions of time-dependent Schrödinger equation of a particle trapped in a spherical box	1
Optimized derivative fast Fourier transform: Splitting singlet-appearing resonances to genuine multiplets in ovarian NMR spectra from encoded time signals	1
Amplitude equation for a diffusion–reaction system in presence of complexing reaction with the activator species: the Brusselator model	1
A new method with improved phase-lag and stability properties for problems in quantum chemistry - an economical case	1
Slow invariant manifold assessment for efficient production of H2SO4 by SO2: a computational approach	1
Weakly reversible single linkage class realizations of polynomial dynamical systems: an algorithmic perspective	1
A very efficient and sophisticated fourteenth-order phase-fitting method for addressing chemical issues	1
Numerical approach for time-fractional Burgers’ equation via a combination of Adams–Moulton and linearized technique	1