Journal of Mathematical Chemistry

Article	Citations
A low-cost, two-step fourteenth-order phase-fitting approach to tackling problems in chemistry	77
Graph realization of sets of integers	34
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	34
Information-theoretic spreading measures of a particle confined in a 3D infinite spherical well	33
Bonding alkane attributes with topological indices: a statistical intervention	32
Positive equilibria of power law kinetic systems with kinetics-based decompositions	30
3D quantitative structure–activity relationships study on anti-gastric cancer of chrysin derivatives	27
A cost-efficient numerical algorithm for the determinants of heptadiagonal matrices with Toeplitz structure	25
High-order symmetric and energy-preserving collocation integrators for the second-order Hamiltonian system	25
Auxiliary many-body wavefunctions for TDDFRT electronic excited states: consequences for the representation of molecular electronic transitions	23
Polyhedral geometry and combinatorics of an autocatalytic ecosystem	22
Two different types of kinetics, where the initial rate increases faster or slower than the reactant concentration, can coexist on bell-shaped kinetic dependencies	19
Dynamical behavior of a classical stochastic delayed chemostat model	19
On properties of the first inverse Nirmala index	19
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	18
Energy and information-entropic measures of Hulthén potential in D dimension by a new approximation to centrifugal term	16
Optimization of hyperparameters of Gaussian process regression with the help of а low-order high-dimensional model representation: application to a potential energy surface	16
Quantum density principle governs DNA mutation fundamentals	15
Bounds for the elliptic sombor index and applications	15
A time two-grid difference method for nonlinear generalized viscous Burgers’ equation	14
Correction: The dual descriptor potential	14
Condensed-to-bond dual descriptor for the analysis of electron density rearrangement in π-conjugated compounds	13
A first-rate fourteenth-order phase-fitting approach to solving chemical problems	13
Theoretical prediction of Gruneisen parameter for chalcopyrites	13
A comparative study of cubic UAT and cubic UAH tension B-splines DQM for convection-diffusion equation: a statistical validation	12

A new approach of Rényi’s information measures	12
Topological entropies of single walled carbon nanotubes	12
A robust numerical technique for weakly coupled system of parabolic singularly perturbed reaction–diffusion equations	12
On mixed metric dimension of crystal cubic carbon structure	11
Dynamical behaviors of a stochastic multi-molecule biochemical reaction model with Ornstein-Uhlenbeck process	11
CMMSE: a nonparametric test for grouping factor levels: an application to cocoa breeding experiments in acidic soils	11
Revisiting analysis for Michaelis-Menten kinetics and a non-standard finite-difference-method for its discretization	10
An efficient numerical algorithm for solving linear systems with cyclic tridiagonal coefficient matrices	10
On the thermal properties of pure and defective Ψ-graphene nanotubes by molecular dynamics simulations	10
General relationships between the kinetic characteristics of bulk and geminate recombination of radicals in solutions	9
The unique equilibrium’s global exponential asymptotic stability of the irreversible Michaelis–Menten mechanism of enzyme kinetics	9
Steady spectra of supreme resolution and lowest noise in high-order optimized derivative fast Fourier transform for ovarian NMR spectroscopy	9
An exceedingly effective and inexpensive two-step, fourteenth-order phase-fitting method for solving quantum chemical issues	9
Numerical representations of AB-type copolymer complexes: analysis of 1H NMR chemical shift patterns in terms of a Smith–Cantor set	9
Relationship between Lennard-Jones potential and physico-chemical parameters	8
A modified cusp condition for the single density equations of DFT and orbital-free DFT for atoms	8
Fourth-order energy-preserving time integrator for solving the sine-Gordon equation	8
Efficient low-order Adams–Bashforth–Moulton trigonometrically-fitted methods	8
Global dynamics of solutions for enzyme catalysed models with almost periodic oscillatory input	8
Molecular dynamics simulation of the mechanical properties of multi-walled nanotube comprising X-graphene and Y-graphene with different stacking orders	8
Average energy and Shannon entropy of a confined harmonic oscillator in a time-dependent moving boundary	7
Various mechanisms for double capture from helium targets by alpha particles	7
3-Point block backward differentiation formula with an off-step point for the solutions of stiff chemical reaction problems	7
A general thermodynamic criterion for non-additive behavior in multicomponent systems with coupled equilibria	7
An efficient approximation algorithm for the nonlinear reaction: diffusion equations in an electro catalytic thin film models using Hosoya polynomials	7
Topological indices and entropies of triangular and rhomboidal tessellations of kekulenes with applications to NMR and ESR spectroscopies	7
Sequential chemical reaction in the fractional integro-differentiation model	7
Theoretical model for the prediction of lattice energy of diatomic metal halides	7
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	7
Applicability of noninteger bessel type orbital basis sets: numerical and analytical approaches	7
Solution of chemical reaction model using Haar wavelet method with Caputo derivative	7
In silico induction of missense mutation in NNRTI protein: computational modelling and stability study of modelled proteins	7
Machine learning in chemical engineering: a bibliometric mapping of processes involving esters	7
Mathematical exploration on control of bifurcation for a plankton–oxygen dynamical model owning delay	7
A simplified a posteriori error analysis of a second-order difference scheme for a singularly perturbed convection-diffusion problem	6
One-dimensional spatio-temporal patterns in the CIMA reaction	6
Fibonacci wavelet collocation method for the numerical approximation of fractional order Brusselator chemical model	6
On the efficient and accurate determinant evaluation of periodic tridiagonal Toeplitz matrices	6
Pivotal condensation and chemical balancing	6
On the Raleigh–Ritz variational method. Non-orthogonal basis set	6
Hitting time index of trees	6
A network-based parametrization of positive steady states of power-law kinetic systems	6
The kinetics of three coupled irreversible elementary reactions: two parallel mixed second order reactions followed by a first order reaction	6
The cut method on hypergraphs for the Wiener index	6
Is the Tanimoto similarity a metric?	6
Characteristic polynomials, spectral-based Riemann-Zeta functions and entropy indices of n-dimensional hypercubes	6
Progress in the valorization of biomass: a statistical perspective	6
Multiple-attribute decision making for green sustainable recycling partner selection based on linguistic r, s, t-spherical fuzzy aggregation information	6
Modeling of isothermal supersaturation of solutions in a porous medium: estimation of it’s possible degree	6
Tutte polynomials for some chemical polycyclic graphs	6

Cost-reduction implicit exponential Runge–Kutta methods for highly oscillatory systems	6
Geometric-algebraic approach to aqueous solutions of diprotic acids and its buffer mixtures	6
Bounds for the Gutman–Milovanović index and some applications	6
Combinatorics of colorings of Dűrer graph, Dűrer solid in Melencolia I, their heptagonal analogues and antiprisms for all irreducible representations: chirality, dynamics, NMR spectra and enumerations	6
A high-order implicit–explicit compact finite difference method for a nonlinear time-fractional Benjamin–Bona–Mahony–Burgers equation	5
Boundary values for the charge transferred during an electronic transition: insights from matrix analysis	5
Local softness and local molecular quantum similarity relationship: quantification of the local softness within a molecular ensemble	5
A higher-order Haar wavelet collocation method with Jacobian-free Newton solver for the Thomas–Fermi model equation	5
A review on recent theoretical approaches made in the discovery of potential Covid-19 therapeutics	5
An implicit scheme for time-fractional coupled generalized Burgers’ equation	5
Novel exponentially fitted two-derivative Runge–Kutta methods for solving the radial Schrödinger equation	5
The Gutman-Milovanović index in Mathematical Chemistry	5
Chirality for simple graphs of size up to 12	5
Spectral approximation scheme for a hybrid, spin-density Kohn–Sham density-functional theory in an external (nonuniform) magnetic field and a collinear exchange-correlation energy	5
Stereoisograms for three-membered heterocycles: V. Factor-group method for type-itemized enumeration of oxiranes under an RS-stereoisomeric group	5
Numerical solutions of one-dimensional Gelfand equation with fractional Laplacian	5
Approximate solutions to a degenerate reaction–diffusion model: a pragmatic sharp front approach	5
Advancing understanding of molecular interactions: computational studies on DNA nucleobases and gold nanoparticles using density functional theory	5
An effective multistep fourteenth-order phase-fitting approach to solving chemistry problems	5
Theorem on rates of alignment of electronegativities of atoms in the process of formation of a chemical bond in a binary molecule	5
Thermodynamical quantities of silver mono halides from spectroscopic data	5
Intrinsic timing in classical master equation dynamics from an extended quadratic format of the evolution law	5
Analysis of optimal iterative methods from a dynamical point of view by studying their stability properties	5
Analytical Solutions of the Molecular Kratzer-Feus potential by means of the Nikiforov-Uvarov Method	5
Analytical solutions for the rate equations of some two-step kinetic schemes including a reversible first order later step	5
Closed-form representations of the Coulomb integral over hydrogenic orbitals	5
Photodetachment of the outer-most electron(s) in few-electron atomic systems. Variational principle for the cross sections	5
Mechanochemistry of degree two	5
Turing–Hopf bifurcation in a diffusive temperature-phytoplankton system with delay	5
The numerical solution of the adsorption integral equation with Langmuir-kernel Part 1: approximations	5
Positive steady states of a class of power law systems with independent decompositions	5
Analysis of a general reaction–diffusion model using Lie symmetries and conservation laws	5
Optical solutions to the truncated M-fractional Schrödinger–KdV equation via an analytical method	4
A comparative simulation study of piezoelectric properties in zigzag and armchair boron nitride nanotubes: by discovering a pioneering protocol	4
Solution to quantum chemistry problems using a phase-fitting, singularly P-stable, cost-effective two-step approach with disappearing phase-lag derivatives up to order 5	4
Optimal error estimates of the mass-preserving Galerkin finite element method for coupled nonlinear Schrödinger equations	4
Computational properties of the arithmetic–geometric index	4
Newton optimization for the multiconfiguration self consistent field method at the basis set limit: closed-shell two-electron systems	4
Conservation laws for extended generalized Cahn–Hilliard–Kuramoto–Sivashinsky equation in any dimension	4
Correction: Spectral polynomials, graph descriptors, spectra, and entropies of cage graphs	4
Convergence analysis of optimal iterative family for multiple roots and its applications	4
Asymptotic behavior of Clebsch–Gordan coefficients	4
Exponential topological indices: optimal inequalities and applications	4
Positive solutions to the nonlinear reactor model by variational iteration method	4
Quantifying the distortion by spin–orbit and spin–spin coupling in molecular clusters using Molecular Quantum Similarity	4
An adaptive Steffensen-like families for solving nonlinear systems using frozen divided differences	4
Solving the Mostar index inverse problem	4
An efficient computational technique and its convergence analysis for a class of doubly singular boundary value problems	4
Solution of the modified Yukawa–Kratzer potential under influence of the external fields and its thermodynamic properties	4
Extremely broken generalized $$\mathcal{P}\mathcal{T}$$ symmetry	4
A close-up to the bond-breaking and bond-forming using information theory	4
Shape analysis of an axisymmetric pendant drop using minimization of free energy	4
An optimal eighth order derivative free multiple root finding numerical method and applications to chemistry	4
Work output, entropy, and thermodynamic performance of a quantum Stirling engine: a comparison between Boltzmann–Gibbs and Tsallis models using the Jaynes–Cummings formalism	4
Study of oxide-based nano cluster X3O4 (X = Ti, Fe and Zn) for biomedical applications: a CDFT approach	3
Interpretation of covolume in an extension of the Redlich–Kwong equation of state for real gases	3
On topological indices of third type of hex-derived networks	3
Regulation of spatiotemporal patterns in a discrete Lengyel–Epstein system using PD control	3
An alternative approach to normalizing the Coulomb $$R_{n \ell }(r)$$ radial solutions	3
Theoretical prediction of thermoelastic properties of bismuth ferrite by a new approach	3
Chemical solitons from cubic autocatalysis: a KdV-based reduction and exact solutions	3
Superconvergence analysis of symmetric Gauss-type exponential collocation integrators for solving the multidimensional nonlinear first-order partial differential equations	3
Codimension-2 bifurcations on the curve of the Neimark–Sacker bifurcation for a discrete-time chemical model	3
On the variable inverse sum deg index: theory and applications	3
Regions of existence and uniqueness for singular nonlinear diffusion problems	3
Family of fourth-order optimal classes for solving multiple-root nonlinear equations	3
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	3
Counting the perfect matchings in an m-layer hexagonal chain	3
Highly efficient, singularly P-stable, and low-cost phase-fitting two-step method of 14th order for problems in chemistry	3
On exponential geometric-arithmetic index of graphs	3
High-order multi-structures-preserving exponential integrators for the derivative nonlinear Schrödinger equation	3
New predictor–corrector–corrector method for the approximation of the Schrödinger equation and related problems	3
On the Rayleigh-Ritz method	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
Symmetry analysis of irregular objects	3
Computational repurposing of drugs for viral diseases and current and future pandemics	3
Empirically exploring the space of monostationarity in dual phosphorylation	3
Chemically inspired Erdős–Rényi hypergraphs	3
Analytical enclosure of the set of solutions of the three-species multivariate curve resolution problem	3
Stability analysis for Butlerov chemical reaction in batch reactor	3

Augmented ant colony algorithm for virtual drug discovery	3
Fractional-order chemostat model with Monod kinetics: analysis and efficient numerical approaches	3
A high-order B-spline collocation method for solving a class of nonlinear singular boundary value problems	3
An approach to Hammond’s principle through Kullback–Leibler’s entropy	3
Closed-form representations of the exchange integral over hydrogenic orbitals	3
The truncated Coulomb potential revisited	3
Investigation of real-world second-order singular differential equations by optimal homotopy analysis technique	3
Fourth-order RBF-CFD scheme for solving the one-dimensional time-fractional convection–diffusion equation with initial weak singularity	3
Entropy of hexagonal ice monolayer and of other three-coordinated systems	3
Direction independence as a key property to derive a particle speed distribution in real gases	2
Fast breakdown-free algorithm for computing the determinants of a generalized comrade matrix	2
Applications of the inverse degree index to molecular structures	2
Turing instability and pattern formation in a diffusive Sel’kov–Schnakenberg system	2
A division-free algorithm for numerically evaluating the determinant of a specific quasi-tridiagonal matrix	2
The weak Galerkin spectral element method for non-layered convection–diffusion–reaction equations with variable coefficients	2
Integral feedback in synthetic biology: negative-equilibrium catastrophe	2
On a multi-fractional model for biogas production for a cellulose-based substrate	2
Slow invariant manifold assessment for efficient production of H2SO4 by SO2: a computational approach	2
Structural characteristics of sustained scientific co-authorship networks on molecular chirality	2
Graph derivative indices interpretation from the quantum mechanics perspective	2
A family of multi-step vectorial iterative methods for solving nonlinear systems	2
Numerical solution of one- and two-dimensional Hyperbolic Telegraph equation via Cubic–Quartic Hyperbolic B-Spline DQM: a statistical validity	2
A conjecture on antisymmetrized geminal power wavefunctions	2
New insights into aromaticity, Kekulé structures, Dewar structures of armchair versus zigzag carbon nanotubes through delta, matching and spectral polynomials	2
Amplitude equation for a diffusion–reaction system in presence of complexing reaction with the activator species: the Brusselator model	2
Significance of Arrhenius activation energy on three-dimensional unsteady nanofluid flow with nonlinear thermal radiation and Joule heating via wavelet technique	2
Hybrid random batch idea and nonlinear conjugate gradient method for accelerating charged polymer dynamics simulation	2
A novel hybrid variation iteration method and eigenvalues of fractional order singular eigenvalue problems	2
An approach to local electron energy in atoms through Rényi’s entropy	2
Quantum similarity index and Rényi complexity ratio of Kratzer type potential and compared with that of inverse square and Coulomb type potentials	2
Efficient computational method for singularly perturbed Burger-Huxley 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
High-order structure-preserving schemes for the regularized logarithmic Schrödinger equation	2
A study of Fermionic Cooper pairs	2
Highly accurate atomic Hartree–Fock calculations by algebraic evaluation of two-electron integrals over Lambda functions	2
Low-order efficient Adams–Bashforth–Moulton methods for first-order IVPs with oscillating solutions	2
Intraspecific and monotone enzyme catalysis with oscillatory substrate and inhibitor supplies	2
Some new results on energy of graphs with self loops	2
Numerical treatment of singularly perturbed turning point problems with delay in time	2
Analytical properties and solutions of a modified Lindemann mechanism with three reaction rate constants	2
Topological indices and graph entropies for carbon nanotube Y-junctions	2
Pattern formation for a reversible biochemical reaction model with cross-diffusion and Michalis saturation	2
Calculation of topological indices along with MATLAB coding in QSPR analysis of calcium channel-blocking cardiac drugs	2
Quantum expectation values and Shannon entropy in diatomic molecular systems	2
Third order methods for multiple roots of nonlinear equations with applications	2
A revised multi-tissue, multi-platform epigenetic clock model for methylation array data	2
CMMSE: numerical analysis of a chemical targeting model	2
A Fourier–Legendre spectral collocation method for the Cauchy–Navier equations in irregular annular domains	2
An optimal computational method for a general class of nonlinear boundary value problems	2
Combinatorial S-function method for relativistic spinor states of 5g-row dimers: (E-121)2 to (E-137)2	2
Unsteady triple diffusive oscillatory flow in a Voigt fluid	2
Guest editorial for the special collection of mathematical chemistry papers	2
A new predictor–corrector algorithm for the solution of the Schrödinger equation and related problems	2
Second-order convergent scheme for time-fractional partial differential equations with a delay in time	2
On irregularity integral Sombor indices: theory and chemical applications	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
Fermi–Dirac entropy as a measure of electron interactions	2