Journal of Mathematical Chemistry

Article	Citations
On the Rayleigh-Ritz method	46
Improving chemical problem-solving through the use of a fourteenth-order phase-fitting method	39
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	35
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	24
Interpretation of covolume in an extension of the Redlich–Kwong equation of state for real gases	23
Family of fourth-order optimal classes for solving multiple-root nonlinear equations	19
Stability analysis for Butlerov chemical reaction in batch reactor	14
Normalizing the hydrogenic polar solutions $$\Theta _{\ell m}(\theta )$$ without Associated Legendre polynomials	14
Compressing multireference character of wave functions via fermionic mode optimization	14
Positive equilibria of power law kinetic systems with kinetics-based decompositions	13
Stability of a reactor with Niederlinski criterion using RGA matrices	13
Adaptive second derivative multistep methods for solving stiff chemical problems	12
Three conjectures on extended twin primes and the existence of isoboolean and singular primes inspired by relativistic quantum computing	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	11
3D quantitative structure–activity relationships study on anti-gastric cancer of chrysin derivatives	11
Solution of quantum chemical problems using an extremely successful and reasonably cost two-step, fourteenth-order phase-fitting approach	10
Multiple-attribute decision making for green sustainable recycling partner selection based on linguistic r, s, t-spherical fuzzy aggregation information	10
Editorial to the special issue of the Journal of Mathematical Chemistry “In Memoriam János Pipek”	10
Fibonacci wavelet collocation method for the numerical approximation of fractional order Brusselator chemical model	10
Unraveling the complexity of Exendin-4 folding through two distinct pathways	10
Highly efficient, singularly P-stable, and low-cost phase-fitting two-step method of 14th order for problems in chemistry	9
On topological indices of third type of hex-derived networks	9
On the efficient and accurate determinant evaluation of periodic tridiagonal Toeplitz matrices	9
Graph realization of sets of integers	9

The use of a multistep, cost-efficient fourteenth-order phase-fitting method to chemistry problems	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
Investigation of thermodynamic properties of bilayer graphene under dual gating with perpendicular magnetic field	8
A network-based parametrization of positive steady states of power-law kinetic systems	8
Generalized transmission neighbor indices: graph connectivity analysis and its chemical relevance	8
Comparative analysis of carbon cycle models via kinetic representations	8
An efficient multi-derivative numerical method for chemical boundary value problems	8
Codimension-2 bifurcations on the curve of the Neimark–Sacker bifurcation for a discrete-time chemical model	8
A low-cost, two-step fourteenth-order phase-fitting approach to tackling problems in chemistry	8
Approximate solutions to a degenerate reaction–diffusion model: a pragmatic sharp front approach	8
Numerical simulation of the time fractional Gray-Scott model on 2D space domains using radial basis functions	7
Comment on “He-Laplace variational iteration method for solving the nonlinear equations arising in chemical kinetics and population dynamics”	7
A 1-separation formula for the graph Kemeny constant and Braess edges	7
Investigation of real-world second-order singular differential equations by optimal homotopy analysis technique	7
Mean-based iterative methods for finding multiple roots in nonlinear chemistry problems	7
A phase-fitting, first and second derivatives phase-fitting singularly P-stable economical two-step method for problems in chemistry	7
A phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	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	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
Two-step method with vanished phase-lag and its derivatives for problems in quantum chemistry: an economical case	6
Might molecular symmetry operations exist “partially”?	6
Bonding alkane attributes with topological indices: a statistical intervention	6
Rod-packing arrangements of invariant tori in solenoidal vector fields with cubic symmetries	6
Analytical angular solutions for the atom–diatom interaction potential in a basis set of products of two spherical harmonics: two approaches	6
A novel approach for solving nonlinear singular boundary value problems arising in various physical models	5
Diffusion-influenced reactions in the presence of reactivity anisotropy as spots at the poles of a rigid sphere	5
Bivariate rational approximations of the general temperature integral	5
Information-theoretic spreading measures of a particle confined in a 3D infinite spherical well	5
Unified Regression Model in Fitting Potential Energy Surfaces for Quantum Dynamics	5
The cut method on hypergraphs for the Wiener index	5
A naïve HMO study of the casimir effect	5
Influence of different diffusion rates of reaction reagents on the synthesis of yttrium aluminium garnet (YAG)	5
Chemically inspired Erdős–Rényi hypergraphs	5
High-order symmetric and energy-preserving collocation integrators for the second-order Hamiltonian system	5
Determination of unknown molecular properties in molecular spaces	5
Hess’ law requires modified mathematical rules for information entropy of interdependent chemical reactions	5
Polyhedral geometry and combinatorics of an autocatalytic ecosystem	5
A high-order compact finite difference scheme and its analysis for the time-fractional diffusion equation	5
A new one-step method with three intermediate points in a variable step-size mode for stiff differential systems	5
Augmented ant colony algorithm for virtual drug discovery	5
On properties of the first inverse Nirmala index	5
Rényi’s divergence as a chemical similarity criterion	5
Predicting slow relaxation timescales in open quantum systems	5
Staying the course: iteratively locating equilibria of dynamical systems on Riemannian manifolds defined by point-clouds	5
A new spectral collocation method for solving Bratu-type equations using Genocchi polynomials	5
On the exact revival of Morse oscillator wave packets	5
Cost-reduction implicit exponential Runge–Kutta methods for highly oscillatory systems	4
The kinetics of three coupled irreversible elementary reactions: two parallel mixed second order reactions followed by a first order reaction	4

Tutte polynomials for some chemical polycyclic graphs	4
On the modified generalized multidimensional KP equation in plasma physics and fluid dynamics in (3 + 1) dimensions	4
Complete forcing numbers of hexagonal systems	4
Regions of existence and uniqueness for singular nonlinear diffusion problems	4
Stereoisograms for three-membered heterocycles: V. Factor-group method for type-itemized enumeration of oxiranes under an RS-stereoisomeric group	4
Similarity analysis of chemical elements based on compounds network	4
Extreme properties of the initial rate of the four-stage reaction of enzyme catalyzed ATP hydrolysis	4
Evaluation of smooth reaction rate of noisy experimental data using Legendre series expansion	4
Analytical enclosure of the set of solutions of the three-species multivariate curve resolution problem	4
Modeling of isothermal supersaturation of solutions in a porous medium: estimation of it’s possible degree	4
An efficient class of optimal sixteenth-order root-finding methods and their basins of attraction	4
Numerical study of the fractional fourth-order evolution problems with weak singularity arises in chemical systems	4
Asymptotic limit-cycle analysis of oscillating chemical reactions	4
Two-step, fourteenth-order, phase-fitting procedure with high efficiency and minimal cost for chemical problems	4
Empirically exploring the space of monostationarity in dual phosphorylation	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
Derivative shape estimations with resolved overlapped peaks and reduced noise for time signals encoded by NMR spectroscopy with and without water suppression	4
Practical electronic ground- and excited-state calculation method for lanthanide complexes based on frozen core potential approximation to 4f electrons	4
Study of uncertainty, average energy, and thermodynamic quantities of the time dependent quantum system	4
The Collatz conjecture and the quantum mechanical harmonic oscillator	4
Mechanochemistry of degree two	4
On exponential geometric-arithmetic index of graphs	4
Solution of quantum chemical problems by a very effective and relatively inexpensive two-step, fourteenth-order, phase-fitting procedure	4
A time two-grid difference method for nonlinear generalized viscous Burgers’ equation	4
Einstein-Smoluchowski-type relations for real gases	4
A natural regularization of the adsorption integral equation with Langmuir-kernel	3
A new 2-level implicit high accuracy compact exponential approximation for the numerical solution of nonlinear fourth order Kuramoto–Sivashinsky and Fisher–Kolmogorov equations	3
Correction: Why local softness and local hyper–softness are more appropriate local reactivity descriptors than dual descriptor and Fukui functions?	3
Some new results on energy of graphs with self loops	3
Stereoisograms for three-membered heterocycles: V. Factor-group method for type-itemized enumeration of oxiranes under an RS-stereoisomeric group	3
Second-order convergent scheme for time-fractional partial differential equations with a delay in time	3
Numerical solution of one- and two-dimensional Hyperbolic Telegraph equation via Cubic–Quartic Hyperbolic B-Spline DQM: a statistical validity	3
Local softness and local molecular quantum similarity relationship: quantification of the local softness within a molecular ensemble	3
Analytical Solutions of the Molecular Kratzer-Feus potential by means of the Nikiforov-Uvarov Method	3
The spectrum of the vertex quadrangulation of a 4-regular toroidal graph and beyond	3
Dendrimer eigen-characteristics	3
High-energy two-electron transfer in ion-atom collisions	3
The linear response function $$\chi (\textbf{r}, \textbf{r}^{'})$$: another perspective	3
Comparative study of elastic properties of some inorganic and organic molecular crystals from EOS	3
Numerical study of a chemical clock reaction framework utilizing the Haar wavelet approach	3
Theoretical prediction for thermoelastic properties of carbon nanotubes (CNTs) at different pressure or compression using equation of states	3
Mathematical modeling of hydrogen evolution by $${{{H}}}^{+}$$ and $${{{H}}}_{2}{{O}}$$ reduction at a rotating disk electrode: theoretical and numerical aspects	3
Entropy of hexagonal ice monolayer and of other three-coordinated systems	3
Wavelet method for steady state immobilized enzyme kinetic model: an operational matrix approach	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
Modelling reduction of nitric oxide by hydrogen over supported catalysts	3
High-resolution at 3T for in vivo derivative NMR spectroscopy in medical diagnostics of ovarian tumor: exact quantification by shape estimations	3
Numerical solutions of one-dimensional Gelfand equation with fractional Laplacian	3
Correction: The dual descriptor potential	3
Atom-bond sum-connectivity index	3
Resolving the problem of multiple control parameters in optimized Borel-type summation	3
Advancing understanding of molecular interactions: computational studies on DNA nucleobases and gold nanoparticles using density functional theory	3
A fast numerical scheme for solving singular boundary value problems arising in various physical models	2
Dynamical behaviors of a stochastic multi-molecule biochemical reaction model with Ornstein-Uhlenbeck process	2
In vivo derivative NMR spectroscopy for simultaneous improvements of resolution and signal-to-noise-ratio: Case study, Glioma	2
Laws of physical chemistry: a potential tool for generating some series and to evaluate their sum	2
A two-step singularly P-stable method with high phase and large stability properties for problems in chemistry	2
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
On the HOMFLY polynomials of even trigonal bipyramid links	2
An implicit scheme for time-fractional coupled generalized Burgers’ equation	2
A possible generalization Shannon’s entropy using q-calculus	2
On mixed metric dimension of crystal cubic carbon structure	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
Energy and information-entropic measures of Hulthén potential in D dimension by a new approximation to centrifugal term	2
Analysis of optimal iterative methods from a dynamical point of view by studying their stability properties	2
Guest editorial for the special collection of mathematical chemistry papers	2
Improved rotating Kratzer–Fues oscillator: eigenenergies, eigenfunctions, coherent states and ladder operators	2
Peripherality in networks: theory and applications	2
An economical two-step method with optimal phase and stability properties for problems in chemistry	2
A new approach to solve the Schrodinger equation with an anharmonic sextic potential	2
Efficient computational method for singularly perturbed Burger-Huxley equations	2
On the spectral radius of antidiagonal block operator matrices	2
Numerical investigation of two fractional operators for time fractional delay differential equation	2
A phase-fitting, first, second and third derivatives phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	2
An efficient numerical algorithm for solving linear systems with cyclic tridiagonal coefficient matrices	2
Dynamical behavior of a classical stochastic delayed chemostat model	2
Positive steady states of a class of power law systems with independent decompositions	2
Linear forms in logarithms and the mathematical method of diophantine equations: applications in chemistry and physics	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
Accurate and efficient flux-corrected finite volume approximation for the fragmentation problem	2

Identification of potential oral cancer drugs as Bcl-2 inhibitors from known anti-neoplastic agents through docking studies	2
Graph entropies, enumeration of circuits, walks and topological properties of three classes of isoreticular metal organic frameworks	2
Slow invariant manifold assessment for efficient production of H2SO4 by SO2: a computational approach	2
Optimized derivative fast Fourier transform with high resolution and low noise from encoded time signals: Ovarian NMR spectroscopy	2
Computational repurposing of drugs for viral diseases and current and future pandemics	2
CMMSE: a nonparametric test for grouping factor levels: an application to cocoa breeding experiments in acidic soils	2
Application of Euler–Newton homotopy method for azeotrope prediction in vacuum distillation	2
A semi-implicit predictor–corrector methods for time-fractional Benjamin–Bona–Mahony–Burgers equations	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
Formulation of a phonon band calculation for molecular crystals using a coarse-grained coordinate approach under periodic boundary conditions	2
Pure quadratization and solution of ordinary differential equations by probabilistic evolution theory with concurrent computation of coefficients using exact arithmetic	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
A first-rate fourteenth-order phase-fitting approach to solving chemical problems	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
Laplace transform method in one dimensional quantum mechanics on the semi infinite axis	2
An efficient operational matrix technique to solve the fractional order non-local boundary value problems	2
A machine learning framework for predicting synergistic and antagonistic drug combinatorial efficacy	2
Nonexistence of local conservation laws for generalized Swift–Hohenberg equation	2
A comparative study of cubic UAT and cubic UAH tension B-splines DQM for convection-diffusion equation: a statistical validation	2
A review on recent theoretical approaches made in the discovery of potential Covid-19 therapeutics	2
Analysis of mass-action systems by split network translation	2
Rational approximations to pie: transcendental π and Euler’s Constant e	2
Atomic electronegativity based on hardness and floating spherical gaussian orbital approach	2
An incomplete block-diagonalization approach for evaluating the determinants of bordered k-tridiagonal matrices	1
A full probabilistic analysis of a randomized kinetic model for reaction–deactivation of hydrogen peroxide decomposition with applications to real data	1
Wavelet solution of a strongly nonlinear Lane–Emden equation	1
Long-term and short-term asymptotes of reaction rate constants in the presence of reactivity anisotropy	1
Unsteady triple diffusive oscillatory flow in a Voigt fluid	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
Weakly reversible single linkage class realizations of polynomial dynamical systems: an algorithmic perspective	1
Locating a double vacancy or Stone–Wales point defect on a hexagonal quantum grid	1
Combinatorics of random walks on graphs and walk-entropies: generalized Petersen and isomerization graphs	1
Information theoretical statistical discrimination measures for electronic densities	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
Maximally distance-unbalanced trees	1
A comparative simulation study of piezoelectric properties in zigzag and armchair boron nitride nanotubes: by discovering a pioneering protocol	1
Topological entropies of single walled carbon nanotubes	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 inertia and energy gap of a vertex-decorated graph with identically weighted ‘internal’ edges and beyond	1
An improved Euler method for time fractional nonlinear subdiffusion equations with initial singularity	1
Endotactic and strongly endotactic networks with infinitely many positive steady states	1
Minimum-uncertainty coherent states of the hyperbolic and trigonometric Rosen–Morse oscillators	1
CMMSE: analysis and comparison of some numerical methods to solve a nonlinear fractional Gross–Pitaevskii system	1
Shishkin mesh based septic Hermite interpolation algorithm for time-dependent singularly perturbed convection–diffusion models	1
Numerical representations of AB-type copolymer complexes: analysis of 1H NMR chemical shift patterns in terms of a Smith–Cantor set	1
Theoretical prediction of Gruneisen parameter for chalcopyrites	1
On a multi-fractional model for biogas production for a cellulose-based substrate	1
On the thermal properties of pure and defective Ψ-graphene nanotubes by molecular dynamics simulations	1
Bernstein and Gegenbauer-wavelet collocation methods for Bratu-like equations arising in electrospinning process	1
Integral feedback in synthetic biology: negative-equilibrium catastrophe	1
q-Rényi’s entropy as a possible measure of electron correlation	1
On graphs preserving PI index upon edge removal	1
Comment on “Semi-exact solutions of sextic potential plus a centrifugal term”	1
Sudden excitations of harmonic normal modes	1
Application of floating spherical Gaussian orbital approach in redefining the atomic periodic descriptor	1
Efficient implementation of advanced Richardson Extrapolation in an atmospheric chemical scheme	1
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	1
Cross section sensitivity to perturbation strengths in distorted waves for double electron capture by alpha particles from helium targets	1
Optimizing Arrhenius parameters for multi-step reactions via metaheuristic algorithms	1
An exceedingly effective and inexpensive two-step, fourteenth-order phase-fitting method for solving quantum chemical issues	1
Induced H-packing k-partition problem in certain carbon based nanostructures	1
On irregularity integral Sombor indices: theory and chemical applications	1
Stability and computational results for chemical kinetics reactions in enzyme	1
A new improved economical finite difference method for problems in quantum chemistry	1
An $$\varrho $$-uniformly convergent technique for singularly perturbed problems, with an interior turning point occurring in chemical processes	1
Intraspecific and monotone enzyme catalysis with oscillatory substrate and inhibitor supplies	1
Analysis of solutions of time-dependent Schrödinger equation of a particle trapped in a spherical box	1
Thermal interaction in two-layered solid fuel system	1
Solution of the modified Yukawa–Kratzer potential under influence of the external fields and its thermodynamic properties	1
Correction to: Thermal interaction in two‑layered solid fuel system	1
Convergence analysis of optimal iterative family for multiple roots and its applications	1
A very efficient and sophisticated fourteenth-order phase-fitting method for addressing chemical issues	1
Shadows’ hypercube, vector spaces, and non-linear optimization of QSPR procedures	1
Critical scaling of lattice polymers confined to a box without endpoint restriction	1
Spatiotemporal complexity in a diffusive Brusselator model	1
Eigensolution of the Klein–Gordon equation for modified Yukawa–Kratzer potential and its applications using parametric Nikiforov–Uvarov and SUSYQM method	1
A new method with improved phase-lag and stability properties for problems in quantum chemistry - an economical case	1
Uniform Haar wavelet technique with Newton’s method for a kind of derivative dependent SBVPs	1
Optimized derivative fast Fourier transform: Splitting singlet-appearing resonances to genuine multiplets in ovarian NMR spectra from encoded time signals	1
An effective multistep fourteenth-order phase-fitting approach to solving chemistry problems	1
The total quasi-steady-state for multiple alternative substrate reactions	1
Topological charges of fullerenes	1
The dual descriptor potential	1
Numerical approach for time-fractional Burgers’ equation via a combination of Adams–Moulton and linearized technique	1
Fermi–Dirac entropy as a measure of electron interactions	1
Comment on “Diferential transform method for the solutions to some initial value problems in chemistry”	1
Molecular dynamics simulation of the mechanical properties of multi-walled nanotube comprising X-graphene and Y-graphene with different stacking orders	1
Analysis of a general reaction–diffusion model using Lie symmetries and conservation laws	1
Theoretical understanding of mechanochemical (ball-milling) synthesis of thioethers: a CDFT approach	1
Thermodynamical quantities of silver mono halides from spectroscopic data	1
Photodetachment of the outer-most electron(s) in few-electron atomic systems. Variational principle for the cross sections	1
An optimal computational method for a general class of nonlinear boundary value problems	1
A multistep method with optimal phase and stability properties for problems in quantum chemistry	1
Approximate solutions to the response time problems of transcription autoregulatory gene networks	1