Journal of Mathematical Chemistry

Article	Citations
Graph realization of sets of integers	53
A cost-efficient numerical algorithm for the determinants of heptadiagonal matrices with Toeplitz structure	43
A low-cost, two-step fourteenth-order phase-fitting approach to tackling problems in chemistry	36
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	27
Bonding alkane attributes with topological indices: a statistical intervention	26
3D quantitative structure–activity relationships study on anti-gastric cancer of chrysin derivatives	24
A phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	18
Asymptotic limit-cycle analysis of oscillating chemical reactions	18
High-order symmetric and energy-preserving collocation integrators for the second-order Hamiltonian system	17
Information-theoretic spreading measures of a particle confined in a 3D infinite spherical well	17
On properties of the first inverse Nirmala index	16
Positive equilibria of power law kinetic systems with kinetics-based decompositions	16
A novel approach for solving nonlinear singular boundary value problems arising in various physical models	16
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	14
Condensed-to-bond dual descriptor for the analysis of electron density rearrangement in π-conjugated compounds	14
Polyhedral geometry and combinatorics of an autocatalytic ecosystem	14
On the spectral radius of antidiagonal block operator matrices	13
Dynamical behavior of a classical stochastic delayed chemostat model	13
Optimization of hyperparameters of Gaussian process regression with the help of а low-order high-dimensional model representation: application to a potential energy surface	12
Energy and information-entropic measures of Hulthén potential in D dimension by a new approximation to centrifugal term	12
Two different types of kinetics, where the initial rate increases faster or slower than the reactant concentration, can coexist on bell-shaped kinetic dependencies	12
Correction: The dual descriptor potential	12
Theoretical prediction of Gruneisen parameter for chalcopyrites	11
A time two-grid difference method for nonlinear generalized viscous Burgers’ equation	11
Laplace transform method in one dimensional quantum mechanics on the semi infinite axis	11

Dendrimer eigen-characteristics	11
In vivo derivative NMR spectroscopy for simultaneous improvements of resolution and signal-to-noise-ratio: Case study, Glioma	11
A robust numerical technique for weakly coupled system of parabolic singularly perturbed reaction–diffusion equations	10
A first-rate fourteenth-order phase-fitting approach to solving chemical problems	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
Topological entropies of single walled carbon nanotubes	10
On mixed metric dimension of crystal cubic carbon structure	10
Locating a double vacancy or Stone–Wales point defect on a hexagonal quantum grid	9
CMMSE: a nonparametric test for grouping factor levels: an application to cocoa breeding experiments in acidic soils	9
A multistep method with optimal phase and stability properties for problems in quantum chemistry	9
Dynamical behaviors of a stochastic multi-molecule biochemical reaction model with Ornstein-Uhlenbeck process	9
A comparative study of cubic UAT and cubic UAH tension B-splines DQM for convection-diffusion equation: a statistical validation	9
A new approach of Rényi’s information measures	8
General relationships between the kinetic characteristics of bulk and geminate recombination of radicals in solutions	8
Bernstein and Gegenbauer-wavelet collocation methods for Bratu-like equations arising in electrospinning process	8
An exceedingly effective and inexpensive two-step, fourteenth-order phase-fitting method for solving quantum chemical issues	8
Steady spectra of supreme resolution and lowest noise in high-order optimized derivative fast Fourier transform for ovarian NMR spectroscopy	8
Numerical representations of AB-type copolymer complexes: analysis of 1H NMR chemical shift patterns in terms of a Smith–Cantor set	8
Molecular dynamics simulation of the mechanical properties of multi-walled nanotube comprising X-graphene and Y-graphene with different stacking orders	8
Moment independent uncertainty importance measure for stochastic systems based on Gaussian process	7
A modified cusp condition for the single density equations of DFT and orbital-free DFT for atoms	7
Fourth-order energy-preserving time integrator for solving the sine-Gordon equation	7
Mathematical exploration on control of bifurcation for a plankton–oxygen dynamical model owning delay	7
In silico induction of missense mutation in NNRTI protein: computational modelling and stability study of modelled proteins	7
Applicability of noninteger bessel type orbital basis sets: numerical and analytical approaches	7
Relationship between Lennard-Jones potential and physico-chemical parameters	7
Topological indices and entropies of triangular and rhomboidal tessellations of kekulenes with applications to NMR and ESR spectroscopies	7
Global dynamics of solutions for enzyme catalysed models with almost periodic oscillatory input	7
Various mechanisms for double capture from helium targets by alpha particles	6
Average energy and Shannon entropy of a confined harmonic oscillator in a time-dependent moving boundary	6
Geometric-algebraic approach to aqueous solutions of diprotic acids and its buffer mixtures	6
Chiral symmetry breaking: Frank model for the evolution of homochirality described by population dynamics	6
Solution of chemical reaction model using Haar wavelet method with Caputo derivative	6
3-Point block backward differentiation formula with an off-step point for the solutions of stiff chemical reaction problems	6
Pivotal condensation and chemical balancing	6
Bounds for the Gutman–Milovanović index and some applications	6
An efficient approximation algorithm for the nonlinear reaction: diffusion equations in an electro catalytic thin film models using Hosoya polynomials	6
Theoretical model for the prediction of lattice energy of diatomic metal halides	6
Characteristic polynomials, spectral-based Riemann-Zeta functions and entropy indices of n-dimensional hypercubes	6
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	6
Closed-form representations of the Coulomb integral over hydrogenic orbitals	5
Mechanochemistry of degree two	5
Stereoisograms for three-membered heterocycles: V. Factor-group method for type-itemized enumeration of oxiranes under an RS-stereoisomeric group	5
The kinetics of three coupled irreversible elementary reactions: two parallel mixed second order reactions followed by a first order reaction	5
Comment on “He-Laplace variational iteration method for solving the nonlinear equations arising in chemical kinetics and population dynamics”	5
On the Raleigh–Ritz variational method. Non-orthogonal basis set	5
A network-based parametrization of positive steady states of power-law kinetic systems	5
Tutte polynomials for some chemical polycyclic graphs	5
Comment on “a new approach to solve the Schrödinger equation with an anharmonic sextic potential”	5

The cut method on hypergraphs for the Wiener index	5
A simplified a posteriori error analysis of a second-order difference scheme for a singularly perturbed convection-diffusion problem	5
Numerical solutions of one-dimensional Gelfand equation with fractional Laplacian	5
Cost-reduction implicit exponential Runge–Kutta methods for highly oscillatory systems	5
Local softness and local molecular quantum similarity relationship: quantification of the local softness within a molecular ensemble	5
Multiple-attribute decision making for green sustainable recycling partner selection based on linguistic r, s, t-spherical fuzzy aggregation information	5
Three-dimensional Haar wavelet method for singularly perturbed elliptic boundary value problems on non-uniform meshes	5
Complete forcing numbers of hexagonal systems II	5
Combinatorics of colorings of Dűrer graph, Dűrer solid in Melencolia I, their heptagonal analogues and antiprisms for all irreducible representations: chirality, dynamics, NMR spectra and enumerations	5
On the efficient and accurate determinant evaluation of periodic tridiagonal Toeplitz matrices	5
Analytical solutions for the rate equations of some two-step kinetic schemes including a reversible first order later step	5
Wavelet method for steady state immobilized enzyme kinetic model: an operational matrix approach	5
Advancing understanding of molecular interactions: computational studies on DNA nucleobases and gold nanoparticles using density functional theory	5
Fibonacci wavelet collocation method for the numerical approximation of fractional order Brusselator chemical model	5
Approximate solutions to a degenerate reaction–diffusion model: a pragmatic sharp front approach	5
Progress in the valorization of biomass: a statistical perspective	5
Is the Tanimoto similarity a metric?	5
The determination of point groups from imprecise molecular geometries	5
Modeling of isothermal supersaturation of solutions in a porous medium: estimation of it’s possible degree	5
Chirality for simple graphs of size up to 12	4
Spectral approximation scheme for a hybrid, spin-density Kohn–Sham density-functional theory in an external (nonuniform) magnetic field and a collinear exchange-correlation energy	4
Atomic electronegativity based on hardness and floating spherical gaussian orbital approach	4
An effective multistep fourteenth-order phase-fitting approach to solving chemistry problems	4
The numerical solution of the adsorption integral equation with Langmuir-kernel Part 1: approximations	4
Asymptotic behavior of Clebsch–Gordan coefficients	4
Convergence analysis of optimal iterative family for multiple roots and its applications	4
Photodetachment of the outer-most electron(s) in few-electron atomic systems. Variational principle for the cross sections	4
Correction to: Thermal interaction in two‑layered solid fuel system	4
A review on recent theoretical approaches made in the discovery of potential Covid-19 therapeutics	4
Analytical Solutions of the Molecular Kratzer-Feus potential by means of the Nikiforov-Uvarov Method	4
Theorem on rates of alignment of electronegativities of atoms in the process of formation of a chemical bond in a binary molecule	4
Thermodynamical quantities of silver mono halides from spectroscopic data	4
Analysis of a general reaction–diffusion model using Lie symmetries and conservation laws	4
Positive steady states of a class of power law systems with independent decompositions	4
Information theoretical statistical discrimination measures for electronic densities	4
High-resolution at 3T for in vivo derivative NMR spectroscopy in medical diagnostics of ovarian tumor: exact quantification by shape estimations	4
An implicit scheme for time-fractional coupled generalized Burgers’ equation	4
Analysis of optimal iterative methods from a dynamical point of view by studying their stability properties	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
Intrinsic timing in classical master equation dynamics from an extended quadratic format of the evolution law	4
Novel exponentially fitted two-derivative Runge–Kutta methods for solving the radial Schrödinger equation	4
An optimal eighth order derivative free multiple root finding numerical method and applications to chemistry	3
Computational properties of the arithmetic–geometric index	3
A Rayleigh–Ritz Method for Numerical Solutions of Linear Fredholm Integral Equations of the Second Kind	3
Quantifying the distortion by spin–orbit and spin–spin coupling in molecular clusters using Molecular Quantum Similarity	3
Spatiotemporal complexity in a diffusive Brusselator model	3
Solution of the modified Yukawa–Kratzer potential under influence of the external fields and its thermodynamic properties	3
On the variable inverse sum deg index: theory and applications	3
Theoretical prediction of thermoelastic properties of bismuth ferrite by a new approach	3
In vitro proton magnetic resonance spectroscopy at 14T for benign and malignant ovary: Part II, Signal processing by the parametric fast Padé transform	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
A high-order B-spline collocation method for solving a class of nonlinear singular boundary value problems	3
Exponential topological indices: optimal inequalities and applications	3
Solving the Mostar index inverse problem	3
An adaptive Steffensen-like families for solving nonlinear systems using frozen divided differences	3
Extremely broken generalized $$\mathcal{P}\mathcal{T}$$ symmetry	3
Investigation of chemical space networks using graph measures and random matrix theory	3
A close-up to the bond-breaking and bond-forming using information theory	3
The truncated Coulomb potential revisited	3
An approach to Hammond’s principle through Kullback–Leibler’s entropy	3
Positive solutions to the nonlinear reactor model by variational iteration method	3
An alternative approach to normalizing the Coulomb $$R_{n \ell }(r)$$ radial solutions	3
An efficient computational technique and its convergence analysis for a class of doubly singular boundary value problems	3
Fractal equation of motion of a non-Gaussian polymer chain: investigating its dynamic fractal response using an ancient Chinese algorithm.	3
Conservation laws for extended generalized Cahn–Hilliard–Kuramoto–Sivashinsky equation in any dimension	3
Persistence and stability of a class of kinetic compartmental models	3
A comparative simulation study of piezoelectric properties in zigzag and armchair boron nitride nanotubes: by discovering a pioneering protocol	3
Optical solutions to the truncated M-fractional Schrödinger–KdV equation via an analytical method	3
Exact solutions of an asymmetric double well potential	3
Exact analytical ground state solution of 1D H$$_2^+$$ with soft Coulomb potential	3
Symmetry analysis of irregular objects	3
Study of oxide-based nano cluster X3O4 (X = Ti, Fe and Zn) for biomedical applications: a CDFT approach	3
Shape analysis of an axisymmetric pendant drop using minimization of free energy	3
Computational repurposing of drugs for viral diseases and current and future pandemics	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
On irregularity integral Sombor indices: theory and chemical applications	2
On the exact revival of Morse oscillator wave packets	2
On the Rayleigh-Ritz method	2
Guest editorial for the special collection of mathematical chemistry papers	2
Entropy of hexagonal ice monolayer and of other three-coordinated systems	2

Molecular device design based on chemical reaction networks: state feedback controller, static pre-filter, addition gate control system and full-dimensional state observer	2
Augmented ant colony algorithm for virtual drug discovery	2
An optimal computational method for a general class of nonlinear boundary value problems	2
Chemically inspired Erdős–Rényi hypergraphs	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
Influence of different diffusion rates of reaction reagents on the synthesis of yttrium aluminium garnet (YAG)	2
Slow invariant manifold assessment for efficient production of H2SO4 by SO2: a computational approach	2
On exponential geometric-arithmetic index of graphs	2
Graph derivative indices interpretation from the quantum mechanics perspective	2
Low-order efficient Adams–Bashforth–Moulton methods for first-order IVPs with oscillating solutions	2
A quartic trigonometric B-spline collocation method for a general class of nonlinear singular boundary value problems	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
Some new results on energy of graphs with self loops	2
Combinatorial S-function method for relativistic spinor states of 5g-row dimers: (E-121)2 to (E-137)2	2
Rod-packing arrangements of invariant tori in solenoidal vector fields with cubic symmetries	2
Empirically exploring the space of monostationarity in dual phosphorylation	2
Average energy and quantum similarity of a time dependent quantum system subject to Pöschl–Teller potential	2
Highly efficient, singularly P-stable, and low-cost phase-fitting two-step method of 14th order for problems in chemistry	2
On a multi-fractional model for biogas production for a cellulose-based substrate	2
Stability analysis for Butlerov chemical reaction in batch reactor	2
Maximally distance-unbalanced trees	2
Investigation of real-world second-order singular differential equations by optimal homotopy analysis technique	2
Unsteady triple diffusive oscillatory flow in a Voigt fluid	2
Family of fourth-order optimal classes for solving multiple-root nonlinear equations	2
Efficient computational method for singularly perturbed Burger-Huxley equations	2
Interpretation of covolume in an extension of the Redlich–Kwong equation of state for real gases	2
Intraspecific and monotone enzyme catalysis with oscillatory substrate and inhibitor supplies	2
Second-order convergent scheme for time-fractional partial differential equations with a delay in time	2
Analytical properties and solutions of a modified Lindemann mechanism with three reaction rate constants	2
Analytical enclosure of the set of solutions of the three-species multivariate curve resolution problem	2
In vivo brain MRS at a 1.5T clinical scanner: Optimized derivative fast Fourier transform for high-resolution spectra from time signals encoded with and without water suppression	2
Long-term and short-term asymptotes of reaction rate constants in the presence of reactivity anisotropy	2
Regions of existence and uniqueness for singular nonlinear diffusion problems	2
A study of Fermionic Cooper pairs	2
Numerical solution of one- and two-dimensional Hyperbolic Telegraph equation via Cubic–Quartic Hyperbolic B-Spline DQM: a statistical validity	2
Amplitude equation for a diffusion–reaction system in presence of complexing reaction with the activator species: the Brusselator model	2
Determination of unknown molecular properties in molecular spaces	2
Hybrid random batch idea and nonlinear conjugate gradient method for accelerating charged polymer dynamics simulation	2
Codimension-2 bifurcations on the curve of the Neimark–Sacker bifurcation for a discrete-time chemical model	2
An incomplete block-diagonalization approach for evaluating the determinants of bordered k-tridiagonal matrices	2
On topological indices of third type of hex-derived networks	2
Peripherality in networks: theory and applications	2
Integral feedback in synthetic biology: negative-equilibrium catastrophe	2
A machine learning framework for predicting synergistic and antagonistic drug combinatorial efficacy	1
Mathematical modeling and analysis for Michaelis–Menten kinetics	1
The $$\gamma$$ function in quantum theory II. Mathematical challenges and paradoxa	1
Analysis of mass-action systems by split network translation	1
Wavelet solution of a strongly nonlinear Lane–Emden equation	1
Comment on “Diferential transform method for the solutions to some initial value problems in chemistry”	1
Topological charges of fullerenes	1
The dual descriptor potential	1
CMMSE: analysis and comparison of some numerical methods to solve a nonlinear fractional Gross–Pitaevskii system	1
Efficient implementation of advanced Richardson Extrapolation in an atmospheric chemical scheme	1
Time-dependent Langevin modeling and Monte–Carlo simulations of diffusion in one-dimensional ion channels	1
Fast breakdown-free algorithm for computing the determinants of a generalized comrade matrix	1
A phase-fitting, first, second and third derivatives phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	1
A division-free algorithm for numerically evaluating the determinant of a specific quasi-tridiagonal matrix	1
Accurate and efficient flux-corrected finite volume approximation for the fragmentation problem	1
CMMSE: numerical analysis of a chemical targeting model	1
Resolving the problem of multiple control parameters in optimized Borel-type summation	1
Solution of quantum chemical problems by a very effective and relatively inexpensive two-step, fourteenth-order, phase-fitting procedure	1
The total quasi-steady-state for multiple alternative substrate reactions	1
Comparative study of elastic properties of some inorganic and organic molecular crystals from EOS	1
Optimizing Arrhenius parameters for multi-step reactions via metaheuristic algorithms	1
Improved rotating Kratzer–Fues oscillator: eigenenergies, eigenfunctions, coherent states and ladder operators	1
Cross section sensitivity to perturbation strengths in distorted waves for double electron capture by alpha particles from helium targets	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
Solving singular boundary value problems using higher-order compact finite difference schemes with a novel higher-order implementation of Robin boundary conditions	1
A mathematical investigation of Landauer’s principle	1
Numerical treatment of singularly perturbed turning point problems with delay in time	1
Numerical approximation of higher order singular boundary value problem by using Haar functions	1
High-order structure-preserving schemes for the regularized logarithmic Schrödinger equation	1
A new approach to solve the Schrodinger equation with an anharmonic sextic potential	1
Applications of the inverse degree index to molecular structures	1
A new 2-level implicit high accuracy compact exponential approximation for the numerical solution of nonlinear fourth order Kuramoto–Sivashinsky and Fisher–Kolmogorov equations	1
Path integral for the quartic oscillator: an accurate analytic formula for the partition function	1
On the HOMFLY polynomials of even trigonal bipyramid links	1
Practical electronic ground- and excited-state calculation method for lanthanide complexes based on frozen core potential approximation to 4f electrons	1
Sudden excitations of harmonic normal modes	1
A possible generalization Shannon’s entropy using q-calculus	1
A very efficient and sophisticated fourteenth-order phase-fitting method for addressing chemical issues	1
Correction: Why local softness and local hyper–softness are more appropriate local reactivity descriptors than dual descriptor and Fukui functions?	1
Application of floating spherical Gaussian orbital approach in redefining the atomic periodic descriptor	1
Weakly reversible single linkage class realizations of polynomial dynamical systems: an algorithmic perspective	1
Quantum similarity and QSPR in Euclidean-, and Minkowskian–Banach spaces	1
An efficient numerical technique for solving nonlinear singularly perturbed reaction diffusion problem	1
Analysis and numerical solution of singularly perturbed partial differential equations with large spatial delays and integral boundary conditions: applications in chemical and catalytic systems	1
Quantum expectation values and Shannon entropy in diatomic molecular systems	1
A fast numerical scheme for solving singular boundary value problems arising in various physical models	1
Turing instability and pattern formation in a diffusive Sel’kov–Schnakenberg system	1
To a mechanical model of synthetic catch-bonds	1
Modeling and simulation of diffusion flames of $${\text {H}}_{2}$$ and methyl formate using the REDIM method	1
Einstein-Smoluchowski-type relations for real gases	1
A conjecture on antisymmetrized geminal power wavefunctions	1