Journal of Mathematical Chemistry

Article	Citations
Influence of different diffusion rates of reaction reagents on the synthesis of yttrium aluminium garnet (YAG)	77
Analytical angular solutions for the atom–diatom interaction potential in a basis set of products of two spherical harmonics: two approaches	57
A new economical method with eliminated phase-lag and its derivative for problems in chemistry	42
Mean-based iterative methods for finding multiple roots in nonlinear chemistry problems	37
The Collatz conjecture and the quantum mechanical harmonic oscillator	36
Rényi’s divergence as a chemical similarity criterion	33
The cut method on hypergraphs for the Wiener index	29
Numerical simulation of the time fractional Gray-Scott model on 2D space domains using radial basis functions	25
A new finite difference method with optimal phase and stability properties for problems in chemistry	24
Family of fourth-order optimal classes for solving multiple-root nonlinear equations	14
Interpretation of covolume in an extension of the Redlich–Kwong equation of state for real gases	14
Stability analysis for Butlerov chemical reaction in batch reactor	14
A phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	12
Unified Regression Model in Fitting Potential Energy Surfaces for Quantum Dynamics	12
Practical electronic ground- and excited-state calculation method for lanthanide complexes based on frozen core potential approximation to 4f electrons	12
Predicting slow relaxation timescales in open quantum systems	11
Study of uncertainty, average energy, and thermodynamic quantities of the time dependent quantum system	11
A novel approach for solving nonlinear singular boundary value problems arising in various physical models	10
Comment on “He-Laplace variational iteration method for solving the nonlinear equations arising in chemical kinetics and population dynamics”	10
Polyhedral geometry and combinatorics of an autocatalytic ecosystem	10
Three conjectures on extended twin primes and the existence of isoboolean and singular primes inspired by relativistic quantum computing	9
On the exact revival of Morse oscillator wave packets	9
Extended Minkowski spaces, zero norms, and Minkowski hypersurfaces	9
Adaptive second derivative multistep methods for solving stiff chemical problems	8
A high-order compact finite difference scheme and its analysis for the time-fractional diffusion equation	8

A possible way to quantify the philicity using molecular quantum similarity and chemical reactivity indices	8
High-order symmetric and energy-preserving collocation integrators for the second-order Hamiltonian system	8
On the efficient and accurate determinant evaluation of periodic tridiagonal Toeplitz matrices	8
Asymptotic limit-cycle analysis of oscillating chemical reactions	8
A naïve HMO study of the casimir effect	8
A cost-efficient numerical algorithm for the determinants of heptadiagonal matrices with Toeplitz structure	8
Derivative shape estimations with resolved overlapped peaks and reduced noise for time signals encoded by NMR spectroscopy with and without water suppression	8
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	8
3D quantitative structure–activity relationships study on anti-gastric cancer of chrysin derivatives	8
Augmented ant colony algorithm for virtual drug discovery	7
Diffusion-influenced reactions in the presence of reactivity anisotropy as spots at the poles of a rigid sphere	7
Unraveling the complexity of Exendin-4 folding through two distinct pathways	7
An efficient class of optimal sixteenth-order root-finding methods and their basins of attraction	7
Might molecular symmetry operations exist “partially”?	7
On the variable inverse sum deg index: theory and applications	6
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	6
Solution of quantum chemical problems using an extremely successful and reasonably cost two-step, fourteenth-order phase-fitting approach	6
Editorial to the special issue of the Journal of Mathematical Chemistry “In Memoriam János Pipek”	6
Fibonacci wavelet collocation method for the numerical approximation of fractional order Brusselator chemical model	6
Staying the course: iteratively locating equilibria of dynamical systems on Riemannian manifolds defined by point-clouds	6
Multiple-attribute decision making for green sustainable recycling partner selection based on linguistic r, s, t-spherical fuzzy aggregation information	6
On the modified generalized multidimensional KP equation in plasma physics and fluid dynamics in (3 + 1) dimensions	5
Determination of unknown molecular properties in molecular spaces	5
A low-cost, two-step fourteenth-order phase-fitting approach to tackling problems in chemistry	5
Two-step method with vanished phase-lag and its derivatives for problems in quantum chemistry: an economical case	5
Bonding alkane attributes with topological indices: a statistical intervention	5
Complete forcing numbers of hexagonal systems	5
Rod-packing arrangements of invariant tori in solenoidal vector fields with cubic symmetries	5
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	5
Comparative analysis of carbon cycle models via kinetic representations	5
Generalized transmission neighbor indices: graph connectivity analysis and its chemical relevance	5
On topological indices of third type of hex-derived networks	5
Graph realization of sets of integers	5
Tutte polynomials for some chemical polycyclic graphs	5
Analytical enclosure of the set of solutions of the three-species multivariate curve resolution problem	5
Compressing multireference character of wave functions via fermionic mode optimization	5
A network-based parametrization of positive steady states of power-law kinetic systems	5
Codimension-2 bifurcations on the curve of the Neimark–Sacker bifurcation for a discrete-time chemical model	5
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	5
The use of a multistep, cost-efficient fourteenth-order phase-fitting method to chemistry problems	5
The kinetics of three coupled irreversible elementary reactions: two parallel mixed second order reactions followed by a first order reaction	5
Bivariate rational approximations of the general temperature integral	4
Domination number of catacondensed hexagonal systems	4
A 1-separation formula for the graph Kemeny constant and Braess edges	4
Modeling of isothermal supersaturation of solutions in a porous medium: estimation of it’s possible degree	4
On the Rayleigh-Ritz method	4
Evaluation of smooth reaction rate of noisy experimental data using Legendre series expansion	4
Analytical and statistical studies of Rodriguez–Velazquez indices	4
Highly efficient, singularly P-stable, and low-cost phase-fitting two-step method of 14th order for problems in chemistry	4
Chemically inspired Erdős–Rényi hypergraphs	4

A new spectral collocation method for solving Bratu-type equations using Genocchi polynomials	4
Differential transform method for the solutions to some initial value problems in chemistry	4
Cost-reduction implicit exponential Runge–Kutta methods for highly oscillatory systems	4
On exponential geometric-arithmetic index of graphs	4
Investigation of real-world second-order singular differential equations by optimal homotopy analysis technique	4
Investigation of thermodynamic properties of bilayer graphene under dual gating with perpendicular magnetic field	4
Homotopy perturbation method with three expansions	4
On properties of the first inverse Nirmala index	4
Improving chemical problem-solving through the use of a fourteenth-order phase-fitting method	4
An efficient multi-derivative numerical method for chemical boundary value problems	4
A phase-fitting, first and second derivatives phase-fitting singularly P-stable economical two-step method for problems in chemistry	4
Stability of a reactor with Niederlinski criterion using RGA matrices	4
Information-theoretic spreading measures of a particle confined in a 3D infinite spherical well	4
A quartic trigonometric B-spline collocation method for a general class of nonlinear singular boundary value problems	4
A new one-step method with three intermediate points in a variable step-size mode for stiff differential systems	4
Hess’ law requires modified mathematical rules for information entropy of interdependent chemical reactions	4
The spectrum of the vertex quadrangulation of a 4-regular toroidal graph and beyond	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
Positive equilibria of power law kinetic systems with kinetics-based decompositions	3
A machine learning framework for predicting synergistic and antagonistic drug combinatorial efficacy	3
Comparative study of elastic properties of some inorganic and organic molecular crystals from EOS	3
Analysis of mass-action systems by split network translation	3
Minimum distance-unbalancedness of trees	3
Application of Euler–Newton homotopy method for azeotrope prediction in vacuum distillation	3
Linear forms in logarithms and the mathematical method of diophantine equations: applications in chemistry and physics	3
Modelling reduction of nitric oxide by hydrogen over supported catalysts	3
Atomic electronegativity based on hardness and floating spherical gaussian orbital approach	3
A natural regularization of the adsorption integral equation with Langmuir-kernel	3
Wavelet method for steady state immobilized enzyme kinetic model: an operational matrix approach	3
Normalizing the hydrogenic polar solutions $$\Theta _{\ell m}(\theta )$$ without Associated Legendre polynomials	3
On the spectral radius of antidiagonal block operator matrices	3
Extreme properties of the initial rate of the four-stage reaction of enzyme catalyzed ATP hydrolysis	3
Formulation of a phonon band calculation for molecular crystals using a coarse-grained coordinate approach under periodic boundary conditions	3
Nonexistence of local conservation laws for generalized Swift–Hohenberg equation	3
A new approach to solve the Schrodinger equation with an anharmonic sextic potential	3
A fast numerical scheme for solving singular boundary value problems arising in various physical models	3
Dendrimer eigen-characteristics	3
An economical two-step method with optimal phase and stability properties for problems in chemistry	3
Enumeration of constitutional isomers of methyl alkanes by means of alkyl biradicals: equivalence of odd and even isomer series of symmetrical methyl alkanes	3
A phase-fitting, first, second and third derivatives phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	3
Similarity analysis of chemical elements based on compounds network	3
Theoretical prediction for thermoelastic properties of carbon nanotubes (CNTs) at different pressure or compression using equation of states	3
Energy and information-entropic measures of Hulthén potential in D dimension by a new approximation to centrifugal term	3
Second-order convergent scheme for time-fractional partial differential equations with a delay in time	3
About the construction of probability hypercubes	3
Stereoisograms for three-membered heterocycles: V. Factor-group method for type-itemized enumeration of oxiranes under an RS-stereoisomeric group	3
Some new results on energy of graphs with self loops	3
Numerical investigation of two fractional operators for time fractional delay differential equation	3
Dynamical behavior of a classical stochastic delayed chemostat model	2
Computational repurposing of drugs for viral diseases and current and future pandemics	2
A time two-grid difference method for nonlinear generalized viscous Burgers’ equation	2
On mixed metric dimension of crystal cubic carbon structure	2
Resolving the problem of multiple control parameters in optimized Borel-type summation	2
Generalized scalar products in Minkowski metric spaces	2
Regions of existence and uniqueness for singular nonlinear diffusion problems	2
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?	2
Solution of quantum chemical problems by a very effective and relatively inexpensive two-step, fourteenth-order, phase-fitting procedure	2
The linear response function $$\chi (\textbf{r}, \textbf{r}^{'})$$: another perspective	2
High-resolution at 3T for in vivo derivative NMR spectroscopy in medical diagnostics of ovarian tumor: exact quantification by shape estimations	2
Correction: The dual descriptor potential	2
Local softness and local molecular quantum similarity relationship: quantification of the local softness within a molecular ensemble	2
Mechanochemistry of degree two	2
A two-step singularly P-stable method with high phase and large stability properties for problems in chemistry	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
An efficient operational matrix technique to solve the fractional order non-local boundary value problems	2
Minimum-uncertainty coherent states of the hyperbolic and trigonometric Rosen–Morse oscillators	2
Dynamical behaviors of a stochastic multi-molecule biochemical reaction model with Ornstein-Uhlenbeck process	2
Two-step, fourteenth-order, phase-fitting procedure with high efficiency and minimal cost for chemical problems	2
CMMSE: a nonparametric test for grouping factor levels: an application to cocoa breeding experiments in acidic soils	2
Entropy of hexagonal ice monolayer and of other three-coordinated systems	2
Numerical solution of one- and two-dimensional Hyperbolic Telegraph equation via Cubic–Quartic Hyperbolic B-Spline DQM: a statistical validity	2
Biochemical and phylogenetic networks-II: X-trees and phylogenetic trees	2
A semi-implicit predictor–corrector methods for time-fractional Benjamin–Bona–Mahony–Burgers equations	2
A possible generalization Shannon’s entropy using q-calculus	2
Numerical solutions of one-dimensional Gelfand equation with fractional Laplacian	2
Accurate and efficient flux-corrected finite volume approximation for the fragmentation problem	2
High-energy two-electron transfer in ion-atom collisions	2
On the HOMFLY polynomials of even trigonal bipyramid links	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
In vivo derivative NMR spectroscopy for simultaneous improvements of resolution and signal-to-noise-ratio: Case study, Glioma	2

Stereoisograms for three-membered heterocycles: V. Factor-group method for type-itemized enumeration of oxiranes under an RS-stereoisomeric group	2
Empirically exploring the space of monostationarity in dual phosphorylation	2
Chirality for simple graphs of size up to 12	2
Sudden excitations of harmonic normal modes	2
Numerical solution of system of Emden-Fowler type equations by Bernstein collocation method	2
Photodetachment of the outer-most electron(s) in few-electron atomic systems. Variational principle for the cross sections	2
Advancing understanding of molecular interactions: computational studies on DNA nucleobases and gold nanoparticles using density functional theory	2
Inequalities on the generalized atom bond connectivity index	2
Graph entropies, enumeration of circuits, walks and topological properties of three classes of isoreticular metal organic frameworks	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
Analytical Solutions of the Molecular Kratzer-Feus potential by means of the Nikiforov-Uvarov Method	2
Atom-bond sum-connectivity index	2
Identification of potential oral cancer drugs as Bcl-2 inhibitors from known anti-neoplastic agents through docking studies	2
Correction: Why local softness and local hyper–softness are more appropriate local reactivity descriptors than dual descriptor and Fukui functions?	2
Optimized derivative fast Fourier transform with high resolution and low noise from encoded time signals: Ovarian NMR spectroscopy	2
Mathematical modeling of hydrogen evolution by $${{{H}}}^{+}$$ and $${{{H}}}_{2}{{O}}$$ reduction at a rotating disk electrode: theoretical and numerical aspects	2
Graph derivative indices interpretation from the quantum mechanics perspective	1
A new FinDiff numerical scheme with phase-lag and its derivatives equal to zero for periodic initial value problems	1
Comment on “Diferential transform method for the solutions to some initial value problems in chemistry”	1
Extension of Fermat’s last theorem in Minkowski natural spaces	1
Application of floating spherical Gaussian orbital approach in redefining the atomic periodic descriptor	1
Correction to: Thermal interaction in two‑layered solid fuel system	1
He–Laplace variational iteration method for solving the nonlinear equations arising in chemical kinetics and population dynamics	1
The total quasi-steady-state for multiple alternative substrate reactions	1
Peripherality in networks: theory and applications	1
An effective multistep fourteenth-order phase-fitting approach to solving chemistry problems	1
The inertia and energy gap of a vertex-decorated graph with identically weighted ‘internal’ edges and beyond	1
Unsteady triple diffusive oscillatory flow in a Voigt fluid	1
A fast algorithm for solving diagonally dominant symmetric quasi-pentadiagonal Toeplitz linear systems	1
A very efficient and sophisticated fourteenth-order phase-fitting method for addressing chemical issues	1
Cross section sensitivity to perturbation strengths in distorted waves for double electron capture by alpha particles from helium targets	1
Theoretical understanding of mechanochemical (ball-milling) synthesis of thioethers: a CDFT approach	1
ANN-MATOPT hybrid algorithm: determination of kinetic and non-kinetic parameters in different reaction mechanisms	1
A review on recent theoretical approaches made in the discovery of potential Covid-19 therapeutics	1
Weakly reversible single linkage class realizations of polynomial dynamical systems: an algorithmic perspective	1
A stability preserved time-integration method for nonlinear advection–diffusion-reaction processes	1
Critical scaling of lattice polymers confined to a box without endpoint restriction	1
Analysis of a general reaction–diffusion model using Lie symmetries and conservation laws	1
Convergence of the electronic density for a target region in cluster models of a NH$$_3$$ molecular crystal	1
Improved rotating Kratzer–Fues oscillator: eigenenergies, eigenfunctions, coherent states and ladder operators	1
Shadows’ hypercube, vector spaces, and non-linear optimization of QSPR procedures	1
Time-dependent Langevin modeling and Monte–Carlo simulations of diffusion in one-dimensional ion channels	1
Endotactic and strongly endotactic networks with infinitely many positive steady states	1
Relativistic decay rates of one-electron atoms	1
Anisotropic two-body problem under the Buckingham potential	1
An implicit scheme for time-fractional coupled generalized Burgers’ equation	1
Analytical properties and solutions of a modified Lindemann mechanism with three reaction rate constants	1
Uniform Haar wavelet technique with Newton’s method for a kind of derivative dependent SBVPs	1
Thermal interaction in two-layered solid fuel system	1
Intraspecific and monotone enzyme catalysis with oscillatory substrate and inhibitor supplies	1
Pure quadratization and solution of ordinary differential equations by probabilistic evolution theory with concurrent computation of coefficients using exact arithmetic	1
Efficient computational method for singularly perturbed Burger-Huxley equations	1
Integral feedback in synthetic biology: negative-equilibrium catastrophe	1
Positive steady states of a class of power law systems with independent decompositions	1
Laws of physical chemistry: a potential tool for generating some series and to evaluate their sum	1
Quantum similarity and QSPR in Euclidean-, and Minkowskian–Banach spaces	1
An efficient numerical algorithm for solving linear systems with cyclic tridiagonal coefficient matrices	1
A multistep method with optimal phase and stability properties for problems in quantum chemistry	1
CMMSE: analysis and comparison of some numerical methods to solve a nonlinear fractional Gross–Pitaevskii system	1
Guest editorial for the special collection of mathematical chemistry papers	1
Laplace transform method in one dimensional quantum mechanics on the semi infinite axis	1
Modeling the process of capacitive deionization of solutions at supposing complex structure of the pores of the electrodes	1
Super-stable spline-in-tension numerical method of order three(four) for the second order nonlinear IVPs	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
A study of Fermionic Cooper pairs	1
Numerical approximation of higher order singular boundary value problem by using Haar functions	1
Approximate solutions to the response time problems of transcription autoregulatory gene networks	1
A robust numerical technique for weakly coupled system of parabolic singularly perturbed reaction–diffusion equations	1
Intrinsic timing in classical master equation dynamics from an extended quadratic format of the evolution law	1
The $$\gamma$$ function in quantum theory II. Mathematical challenges and paradoxa	1
An approach to chemical hardness through shannon’s entropy	1
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	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
A comparative study of cubic UAT and cubic UAH tension B-splines DQM for convection-diffusion equation: a statistical validation	1
Efficient implementation of advanced Richardson Extrapolation in an atmospheric chemical scheme	1
A first-rate fourteenth-order phase-fitting approach to solving chemical problems	1
Theoretical prediction of Gruneisen parameter for chalcopyrites	1
Numerical approach for time-fractional Burgers’ equation via a combination of Adams–Moulton and linearized technique	1
Weakly reversible CF-decompositions of chemical kinetic systems	1
Analysis of optimal iterative methods from a dynamical point of view by studying their stability properties	1
The dual descriptor potential	1
A new method with improved phase-lag and stability properties for problems in quantum chemistry - an economical case	1
Topological entropies of single walled carbon nanotubes	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
Computational modelling studies on in silico missenses in COVID-19 proteins and their effects on ligand–protein interactions	1
Topological charges of fullerenes	1
Hybrid random batch idea and nonlinear conjugate gradient method for accelerating charged polymer dynamics simulation	1
Slow invariant manifold assessment for efficient production of H2SO4 by SO2: a computational approach	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 conceptual DFT and information-theoretic approach towards QSPR modeling in polychlorobiphenyls	1
Eigensolution of the Klein–Gordon equation for modified Yukawa–Kratzer potential and its applications using parametric Nikiforov–Uvarov and SUSYQM method	1
On the thermal properties of pure and defective Ψ-graphene nanotubes by molecular dynamics simulations	1
Spatiotemporal complexity in a diffusive Brusselator model	1
A mathematical investigation of Landauer’s principle	1
Determination of $$\alpha $$–$$\alpha $$ interaction from experiment	1