Journal of Mathematical Chemistry

Article	Citations
A low-cost, two-step fourteenth-order phase-fitting approach to tackling problems in chemistry	68
Graph realization of sets of integers	32
A novel approach for solving nonlinear singular boundary value problems arising in various physical models	31
Information-theoretic spreading measures of a particle confined in a 3D infinite spherical well	30
3D quantitative structure–activity relationships study on anti-gastric cancer of chrysin derivatives	29
On properties of the first inverse Nirmala index	27
A cost-efficient numerical algorithm for the determinants of heptadiagonal matrices with Toeplitz structure	25
Auxiliary many-body wavefunctions for TDDFRT electronic excited states: consequences for the representation of molecular electronic transitions	25
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	23
High-order symmetric and energy-preserving collocation integrators for the second-order Hamiltonian system	22
Polyhedral geometry and combinatorics of an autocatalytic ecosystem	20
Bonding alkane attributes with topological indices: a statistical intervention	18
Bounds for the elliptic sombor index and applications	16
Positive equilibria of power law kinetic systems with kinetics-based decompositions	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	16
Dynamical behavior of a classical stochastic delayed chemostat model	16
Energy and information-entropic measures of Hulthén potential in D dimension by a new approximation to centrifugal term	15
Two different types of kinetics, where the initial rate increases faster or slower than the reactant concentration, can coexist on bell-shaped kinetic dependencies	15
Correction: The dual descriptor potential	15
A time two-grid difference method for nonlinear generalized viscous Burgers’ equation	14
Optimization of hyperparameters of Gaussian process regression with the help of а low-order high-dimensional model representation: application to a potential energy surface	14
Condensed-to-bond dual descriptor for the analysis of electron density rearrangement in π-conjugated compounds	14
Dendrimer eigen-characteristics	14
Theoretical prediction of Gruneisen parameter for chalcopyrites	13
Quantum density principle governs DNA mutation fundamentals	13

A first-rate fourteenth-order phase-fitting approach to solving chemical problems	13
A robust numerical technique for weakly coupled system of parabolic singularly perturbed reaction–diffusion equations	12
A new approach of Rényi’s information measures	12
Topological entropies of single walled carbon nanotubes	12
A comparative study of cubic UAT and cubic UAH tension B-splines DQM for convection-diffusion equation: a statistical validation	12
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	11
Dynamical behaviors of a stochastic multi-molecule biochemical reaction model with Ornstein-Uhlenbeck process	10
On mixed metric dimension of crystal cubic carbon structure	10
On the thermal properties of pure and defective Ψ-graphene nanotubes by molecular dynamics simulations	10
An efficient numerical algorithm for solving linear systems with cyclic tridiagonal coefficient matrices	10
Numerical representations of AB-type copolymer complexes: analysis of 1H NMR chemical shift patterns in terms of a Smith–Cantor set	9
Efficient low-order Adams–Bashforth–Moulton trigonometrically-fitted methods	9
General relationships between the kinetic characteristics of bulk and geminate recombination of radicals in solutions	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
Molecular dynamics simulation of the mechanical properties of multi-walled nanotube comprising X-graphene and Y-graphene with different stacking orders	8
Fourth-order energy-preserving time integrator for solving the sine-Gordon equation	8
Global dynamics of solutions for enzyme catalysed models with almost periodic oscillatory input	8
A modified cusp condition for the single density equations of DFT and orbital-free DFT for atoms	8
Moment independent uncertainty importance measure for stochastic systems based on Gaussian process	8
Relationship between Lennard-Jones potential and physico-chemical parameters	7
An efficient approximation algorithm for the nonlinear reaction: diffusion equations in an electro catalytic thin film models using Hosoya polynomials	7
3-Point block backward differentiation formula with an off-step point for the solutions of stiff chemical reaction problems	7
Various mechanisms for double capture from helium targets by alpha particles	7
Pivotal condensation and chemical balancing	7
Applicability of noninteger bessel type orbital basis sets: numerical and analytical approaches	7
Average energy and Shannon entropy of a confined harmonic oscillator in a time-dependent moving boundary	7
Solution of chemical reaction model using Haar wavelet method with Caputo derivative	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
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
In silico induction of missense mutation in NNRTI protein: computational modelling and stability study of modelled proteins	7
Mathematical exploration on control of bifurcation for a plankton–oxygen dynamical model owning delay	7
Theoretical model for the prediction of lattice energy of diatomic metal halides	7
Geometric-algebraic approach to aqueous solutions of diprotic acids and its buffer mixtures	7
The cut method on hypergraphs for the Wiener index	6
Hitting time index of trees	6
Bounds for the Gutman–Milovanović index and some applications	6
Progress in the valorization of biomass: a statistical perspective	6
The kinetics of three coupled irreversible elementary reactions: two parallel mixed second order reactions followed by a first order reaction	6
A network-based parametrization of positive steady states of power-law kinetic systems	6
Modeling of isothermal supersaturation of solutions in a porous medium: estimation of it’s possible degree	6
Three-dimensional Haar wavelet method for singularly perturbed elliptic boundary value problems on non-uniform meshes	6
Is the Tanimoto similarity a metric?	6
Multiple-attribute decision making for green sustainable recycling partner selection based on linguistic r, s, t-spherical fuzzy aggregation information	6
On the efficient and accurate determinant evaluation of periodic tridiagonal Toeplitz matrices	6
Approximate solutions to a degenerate reaction–diffusion model: a pragmatic sharp front approach	6
Characteristic polynomials, spectral-based Riemann-Zeta functions and entropy indices of n-dimensional hypercubes	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

On the Raleigh–Ritz variational method. Non-orthogonal basis set	6
Tutte polynomials for some chemical polycyclic graphs	6
An implicit scheme for time-fractional coupled generalized Burgers’ equation	5
Theorem on rates of alignment of electronegativities of atoms in the process of formation of a chemical bond in a binary molecule	5
Fibonacci wavelet collocation method for the numerical approximation of fractional order Brusselator chemical model	5
Analysis of a general reaction–diffusion model using Lie symmetries and conservation laws	5
A high-order implicit–explicit compact finite difference method for a nonlinear time-fractional Benjamin–Bona–Mahony–Burgers equation	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
An effective multistep fourteenth-order phase-fitting approach to solving chemistry problems	5
Intrinsic timing in classical master equation dynamics from an extended quadratic format of the evolution law	5
Information theoretical statistical discrimination measures for electronic densities	5
Local softness and local molecular quantum similarity relationship: quantification of the local softness within a molecular ensemble	5
The Gutman-Milovanović index in Mathematical Chemistry	5
Analytical solutions for the rate equations of some two-step kinetic schemes including a reversible first order later step	5
The numerical solution of the adsorption integral equation with Langmuir-kernel Part 1: approximations	5
Cost-reduction implicit exponential Runge–Kutta methods for highly oscillatory systems	5
One-dimensional spatio-temporal patterns in the CIMA reaction	5
Analytical Solutions of the Molecular Kratzer-Feus potential by means of the Nikiforov-Uvarov Method	5
A review on recent theoretical approaches made in the discovery of potential Covid-19 therapeutics	5
Chirality for simple graphs of size up to 12	5
Positive steady states of a class of power law systems with independent decompositions	5
Closed-form representations of the Coulomb integral over hydrogenic orbitals	5
Analysis of optimal iterative methods from a dynamical point of view by studying their stability properties	5
Advancing understanding of molecular interactions: computational studies on DNA nucleobases and gold nanoparticles using density functional theory	5
Correction to: Thermal interaction in two‑layered solid fuel system	5
Numerical solutions of one-dimensional Gelfand equation with fractional Laplacian	5
A simplified a posteriori error analysis of a second-order difference scheme for a singularly perturbed convection-diffusion problem	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
Photodetachment of the outer-most electron(s) in few-electron atomic systems. Variational principle for the cross sections	5
An approach to Hammond’s principle through Kullback–Leibler’s entropy	4
Theoretical prediction of thermoelastic properties of bismuth ferrite by a new approach	4
Shape analysis of an axisymmetric pendant drop using minimization of free energy	4
Closed-form representations of the exchange integral over hydrogenic orbitals	4
Thermodynamical quantities of silver mono halides from spectroscopic data	4
Novel exponentially fitted two-derivative Runge–Kutta methods for solving the radial Schrödinger equation	4
Extremely broken generalized $$\mathcal{P}\mathcal{T}$$ symmetry	4
Correction: Spectral polynomials, graph descriptors, spectra, and entropies of cage graphs	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
An optimal eighth order derivative free multiple root finding numerical method and applications to chemistry	4
A high-order B-spline collocation method for solving a class of nonlinear singular boundary value problems	4
Chemical solitons from cubic autocatalysis: a KdV-based reduction and exact solutions	4
Conservation laws for extended generalized Cahn–Hilliard–Kuramoto–Sivashinsky equation in any dimension	4
Asymptotic behavior of Clebsch–Gordan coefficients	4
Solution of the modified Yukawa–Kratzer potential under influence of the external fields and its thermodynamic properties	4
An efficient computational technique and its convergence analysis for a class of doubly singular boundary value problems	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
Positive solutions to the nonlinear reactor model by variational iteration method	4
Symmetry analysis of irregular objects	4
An alternative approach to normalizing the Coulomb $$R_{n \ell }(r)$$ radial solutions	4
Optical solutions to the truncated M-fractional Schrödinger–KdV equation via an analytical method	4
A close-up to the bond-breaking and bond-forming using information theory	4
Convergence analysis of optimal iterative family for multiple roots and its applications	4
A comparative simulation study of piezoelectric properties in zigzag and armchair boron nitride nanotubes: by discovering a pioneering protocol	4
Exponential topological indices: optimal inequalities and applications	4
Computational properties of the arithmetic–geometric index	4
Solving the Mostar index inverse problem	4
Fourth-order RBF-CFD scheme for solving the one-dimensional time-fractional convection–diffusion equation with initial weak singularity	3
A family of multi-step vectorial iterative methods for solving nonlinear systems	3
Numerical solution of one- and two-dimensional Hyperbolic Telegraph equation via Cubic–Quartic Hyperbolic B-Spline DQM: a statistical validity	3
On exponential geometric-arithmetic index of graphs	3
Regions of existence and uniqueness for singular nonlinear diffusion problems	3
Augmented ant colony algorithm for virtual drug discovery	3
Rod-packing arrangements of invariant tori in solenoidal vector fields with cubic symmetries	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
Superconvergence analysis of symmetric Gauss-type exponential collocation integrators for solving the multidimensional nonlinear first-order partial differential equations	3
Interpretation of covolume in an extension of the Redlich–Kwong equation of state for real gases	3
Stability analysis for Butlerov chemical reaction in batch reactor	3
Structural characteristics of sustained scientific co-authorship networks on molecular chirality	3
Some new results on energy of graphs with self loops	3
Second-order convergent scheme for time-fractional partial differential equations with a delay in time	3
Entropy of hexagonal ice monolayer and of other three-coordinated systems	3
Empirically exploring the space of monostationarity in dual phosphorylation	3
Family of fourth-order optimal classes for solving multiple-root nonlinear equations	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
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
On topological indices of third type of hex-derived networks	3
Analytical enclosure of the set of solutions of the three-species multivariate curve resolution problem	3

Computational repurposing of drugs for viral diseases and current and future pandemics	3
A new predictor–corrector algorithm for the solution of the Schrödinger equation and related problems	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
Investigation of real-world second-order singular differential equations by optimal homotopy analysis technique	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
On the Rayleigh-Ritz method	3
Study of oxide-based nano cluster X3O4 (X = Ti, Fe and Zn) for biomedical applications: a CDFT approach	3
The truncated Coulomb potential revisited	3
Chemically inspired Erdős–Rényi hypergraphs	3
The use of a multistep, cost-efficient fourteenth-order phase-fitting method to chemistry problems	2
On irregularity integral Sombor indices: theory and chemical applications	2
Quantum similarity index and Rényi complexity ratio of Kratzer type potential and compared with that of inverse square and Coulomb type potentials	2
An optimal computational method for a general class of nonlinear boundary value problems	2
Fast breakdown-free algorithm for computing the determinants of a generalized comrade matrix	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
Numerical treatment of singularly perturbed turning point problems with delay in time	2
An incomplete block-diagonalization approach for evaluating the determinants of bordered k-tridiagonal matrices	2
CMMSE: numerical analysis of a chemical targeting model	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
Fermi–Dirac entropy as a measure of electron interactions	2
Practical electronic ground- and excited-state calculation method for lanthanide complexes based on frozen core potential approximation to 4f electrons	2
Adaptive second derivative multistep methods for solving stiff chemical problems	2
Compact formulae for three-center nuclear attraction integrals over exponential type functions	2
A study of Fermionic Cooper pairs	2
Quantum expectation values and Shannon entropy in diatomic molecular systems	2
Hybrid random batch idea and nonlinear conjugate gradient method for accelerating charged polymer dynamics simulation	2
New insights into aromaticity, Kekulé structures, Dewar structures of armchair versus zigzag carbon nanotubes through delta, matching and spectral polynomials	2
A division-free algorithm for numerically evaluating the determinant of a specific quasi-tridiagonal matrix	2
Calculation of topological indices along with MATLAB coding in QSPR analysis of calcium channel-blocking cardiac drugs	2
An approach to local electron energy in atoms through Rényi’s entropy	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
A conjecture on antisymmetrized geminal power wavefunctions	2
Slow invariant manifold assessment for efficient production of H2SO4 by SO2: a computational approach	2
Path integral for the quartic oscillator: an accurate analytic formula for the partition function	2
Guest editorial for the special collection of mathematical chemistry papers	2
Topological indices and graph entropies for carbon nanotube Y-junctions	2
Nonlinear dispersion analysis using dynamic traveling wave model in chemical kinetics	2
Unraveling the complexity of Exendin-4 folding through two distinct pathways	2
Pattern formation for a reversible biochemical reaction model with cross-diffusion and Michalis saturation	2
A revised multi-tissue, multi-platform epigenetic clock model for methylation array data	2
Combinatorial S-function method for relativistic spinor states of 5g-row dimers: (E-121)2 to (E-137)2	2
Significance of Arrhenius activation energy on three-dimensional unsteady nanofluid flow with nonlinear thermal radiation and Joule heating via wavelet technique	2
Direction independence as a key property to derive a particle speed distribution in real gases	2
Amplitude equation for a diffusion–reaction system in presence of complexing reaction with the activator species: the Brusselator model	2
A phase-fitting and first derivative phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	2
Integral feedback in synthetic biology: negative-equilibrium catastrophe	2
High-order structure-preserving schemes for the regularized logarithmic Schrödinger equation	2
Efficient computational method for singularly perturbed Burger-Huxley equations	2
Computation of atomic electronegativity values using atomic and covalent potential: a FSGO based study	2
Unsteady triple diffusive oscillatory flow in a Voigt fluid	2
Graph derivative indices interpretation from the quantum mechanics perspective	2
A Fourier–Legendre spectral collocation method for the Cauchy–Navier equations in irregular annular domains	2
Turing instability and pattern formation in a diffusive Sel’kov–Schnakenberg system	2
An efficient class of optimal sixteenth-order root-finding methods and their basins of attraction	2
Applications of the inverse degree index to molecular structures	2
On a multi-fractional model for biogas production for a cellulose-based substrate	2
A novel hybrid variation iteration method and eigenvalues of fractional order singular eigenvalue problems	2
Analytical properties and solutions of a modified Lindemann mechanism with three reaction rate constants	2