Journal of Mathematical Chemistry

Article	Citations
Homotopy perturbation method with three expansions	77
He–Laplace variational iteration method for solving the nonlinear equations arising in chemical kinetics and population dynamics	56
A gecko-like fractal receptor of a three-dimensional printing technology: a fractal oscillator	46
Extremal values of the Sombor index in unicyclic and bicyclic graphs	42
Sombor index: review of extremal results and bounds	32
Atom-bond sum-connectivity index	32
Solving nonlinear reaction–diffusion problem in electrostatic interaction with reaction-generated pH change on the kinetics of immobilized enzyme systems using Taylor series method	29
Graph entropies, enumeration of circuits, walks and topological properties of three classes of isoreticular metal organic frameworks	28
Belousov-Zhabotinsky type reactions: the non-linear behavior of chemical systems	25
Mathematical exploration on control of bifurcation for a plankton–oxygen dynamical model owning delay	24
Fractal equation of motion of a non-Gaussian polymer chain: investigating its dynamic fractal response using an ancient Chinese algorithm.	14
Theoretical prediction for thermoelastic properties of carbon nanotubes (CNTs) at different pressure or compression using equation of states	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	13
A Phase-Fitting Singularly P-Stable Cost-Effective Two-Step Method for Solving Chemistry Problems	12
A phase-fitting, first, second and third derivatives phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	12
A phase-fitting, first and second derivatives phase-fitting singularly P-stable economical two-step method for problems in chemistry	12
A phase-fitting and first derivative phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	11
A quartic trigonometric B-spline collocation method for a general class of nonlinear singular boundary value problems	11
Derivative NMR spectroscopy for J-coupled multiplet resonances using short time signals (0.5 KB) encoded at low magnetic field strengths (1.5T). Part I: water suppressed	11
Richardson-Gaudin geminal wavefunctions in a Slater determinant basis	11
Topological indices and entropies of triangular and rhomboidal tessellations of kekulenes with applications to NMR and ESR spectroscopies	10
Numerical solution of system of Emden-Fowler type equations by Bernstein collocation method	10
Eigensolution of the Klein–Gordon equation for modified Yukawa–Kratzer potential and its applications using parametric Nikiforov–Uvarov and SUSYQM method	10
Derivative NMR Spectroscopy for J-Coupled Multiplet Resonances using Short Time Signals (0.5KB) Encoded at Low Magnetic Field Strengths (1.5T). Part II: Water Unsuppressed	10
q-Rényi’s entropy as a possible measure of electron correlation	9

An efficient operational matrix technique to solve the fractional order non-local boundary value problems	9
mad-GP: automatic differentiation of Gaussian processes for molecules and materials	8
Molecular device design based on chemical reaction networks: state feedback controller, static pre-filter, addition gate control system and full-dimensional state observer	8
Topological indices and graph entropies for carbon nanotube Y-junctions	8
Analytical Solutions of the Molecular Kratzer-Feus potential by means of the Nikiforov-Uvarov Method	8
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	8
A block diagonalization based algorithm for the determinants of block k-tridiagonal matrices	8
Analysis of solutions of time-dependent Schrödinger equation of a particle trapped in a spherical box	8
In vitro proton magnetic resonance spectroscopy at 14T for benign and malignant ovary: Part I, signal processing by the nonparametric fast Padé transform	8
Atomic electronegativity based on hardness and floating spherical gaussian orbital approach	8
Theoretical model for the prediction of lattice energy of diatomic metal halides	8
Solution of the modified Yukawa–Kratzer potential under influence of the external fields and its thermodynamic properties	8
Generalized scalar products in Minkowski metric spaces	8
In vivo derivative NMR spectroscopy for simultaneous improvements of resolution and signal-to-noise-ratio: Case study, Glioma	8
Shadows’ hypercube, vector spaces, and non-linear optimization of QSPR procedures	7
Relation between geometric–arithmetic and arithmetic–geometric indices	7
High-resolution at 3T for in vivo derivative NMR spectroscopy in medical diagnostics of ovarian tumor: exact quantification by shape estimations	7
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	7
A time two-grid difference method for nonlinear generalized viscous Burgers’ equation	7
General nucleation-growth type kinetic models of nanoparticle formation: possibilities of finding analytical solutions	6
A two-step singularly P-stable method with high phase and large stability properties for problems in chemistry	6
Compressing multireference character of wave functions via fermionic mode optimization	6
Biochemical and phylogenetic networks-I: hypertrees and corona products	6
A new one-step method with three intermediate points in a variable step-size mode for stiff differential systems	6
Analytic properties of sextet polynomials of hexagonal systems	6
Determination of unknown molecular properties in molecular spaces	6
In vitro proton magnetic resonance spectroscopy at 14T for benign and malignant ovary: Part II, Signal processing by the parametric fast Padé transform	5
A division-free algorithm for numerically evaluating the determinant of a specific quasi-tridiagonal matrix	5
Deficiency zero for random reaction networks under a stochastic block model framework	5
Spatiotemporal complexity in a diffusive Brusselator model	5
Minimum distance-unbalancedness of trees	5
Analytical and statistical studies of Rodriguez–Velazquez indices	5
A new spectral collocation method for solving Bratu-type equations using Genocchi polynomials	5
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	5
An optimal eighth order derivative free multiple root finding numerical method and applications to chemistry	5
Positive equilibria of Hill-type kinetic systems	5
An efficient operational matrix approach for the solutions of Burgers' and fractional Burgers' equations using wavelets	5
A fast numerical scheme for solving singular boundary value problems arising in various physical models	5
Highly efficient, singularly P-stable, and low-cost phase-fitting two-step method of 14th order for problems in chemistry	5
Extended Minkowski spaces, zero norms, and Minkowski hypersurfaces	5
An efficient numerical approach for solving a general class of nonlinear singular boundary value problems	5
Exponential topological indices: optimal inequalities and applications	5
Quantum similarity and QSPR in Euclidean-, and Minkowskian–Banach spaces	5
Peripherality in networks: theory and applications	5
Some new results on energy of graphs with self loops	5
Domination number of catacondensed hexagonal systems	5
An efficient numerical technique for solving nonlinear singularly perturbed reaction diffusion problem	4
Covalent organic frameworks: topological characterizations, spectral patterns and graph entropies	4
A robust numerical technique for weakly coupled system of parabolic singularly perturbed reaction–diffusion equations	4
Computational properties of the arithmetic–geometric index	4

Critical scaling of lattice polymers confined to a box without endpoint restriction	4
Comparative study on structural sensitivity of eigenvalue–based molecular descriptors	4
Differential transform method for the solutions to some initial value problems in chemistry	4
Numerical solution of some stiff systems arising in chemistry via Taylor wavelet collocation method	4
On topological indices of Molnupiravir and its QSPR modelling with some other antiviral drugs to treat COVID-19 patients	4
Average energy and quantum similarity of a time dependent quantum system subject to Pöschl–Teller potential	4
On the information balance in a simple chemical process	4
Wavelet solution of a strongly nonlinear Lane–Emden equation	4
Difference methods for stochastic space fractional diffusion equation driven by additive space–time white noise via Wong–Zakai approximation	4
Comparative study of elastic properties of some inorganic and organic molecular crystals from EOS	4
Turing instability and pattern formation in a diffusive Sel’kov–Schnakenberg system	4
On the modified generalized multidimensional KP equation in plasma physics and fluid dynamics in (3 + 1) dimensions	4
A close-up to the bond-breaking and bond-forming using information theory	4
Harary index of Eulerian graphs	4
Quantum similarity index and Rényi complexity ratio of Kratzer type potential and compared with that of inverse square and Coulomb type potentials	4
Smeared Coulomb potential orbitals: I—asymptotic expansion	4
Exact analytical ground state solution of 1D H$$_2^+$$ with soft Coulomb potential	4
Minimum-uncertainty coherent states of the hyperbolic and trigonometric Rosen–Morse oscillators	4
Persistence and stability of a class of kinetic compartmental models	4
A 1-separation formula for the graph Kemeny constant and Braess edges	4
Rényi’s divergence as a chemical similarity criterion	4
Applications of graph theory in studying protein structure, dynamics, and interactions	4
Unified Regression Model in Fitting Potential Energy Surfaces for Quantum Dynamics	3
Computation of atomic electronegativity values using atomic and covalent potential: a FSGO based study	3
Global dynamics of solutions for enzyme catalysed models with almost periodic oscillatory input	3
Fermi–Dirac entropy as a measure of electron interactions	3
A full probabilistic analysis of a randomized kinetic model for reaction–deactivation of hydrogen peroxide decomposition with applications to real data	3
Modeling the process of capacitive deionization of solutions at supposing complex structure of the pores of the electrodes	3
Identification of potential oral cancer drugs as Bcl-2 inhibitors from known anti-neoplastic agents through docking studies	3
Formulation of a phonon band calculation for molecular crystals using a coarse-grained coordinate approach under periodic boundary conditions	3
Comparative analysis of carbon cycle models via kinetic representations	3
Analytical enclosure of the set of solutions of the three-species multivariate curve resolution problem	3
A high-order compact finite difference scheme and its analysis for the time-fractional diffusion equation	3
The Collatz conjecture and the quantum mechanical harmonic oscillator	3
Analytical approach of Hilfer fractional order differential equations using iterative Laplace transform method	3
Various mechanisms for double capture from helium targets by alpha particles	3
Bernstein and Gegenbauer-wavelet collocation methods for Bratu-like equations arising in electrospinning process	3
Extension of Fermat’s last theorem in Minkowski natural spaces	3
Weakly reversible CF-decompositions of chemical kinetic systems	3
A possible generalization Shannon’s entropy using q-calculus	3
The spectrum of the vertex quadrangulation of a 4-regular toroidal graph and beyond	3
Information-theoretic spreading measures of a particle confined in a 3D infinite spherical well	3
Complete forcing numbers of hexagonal systems	3
Derivative shape estimations with resolved overlapped peaks and reduced noise for time signals encoded by NMR spectroscopy with and without water suppression	3
Modeling Riemann–Liouville fractional differential equations for diffusion and reaction in fractal porous media	3
Steady-state solutions of the templator model in chemical self-replication	3
Exact solutions of an asymmetric double well potential	3
Surrogate modeling of the effective elastic properties of spherical particle-reinforced composite materials	3
A conceptual DFT and information-theoretic approach towards QSPR modeling in polychlorobiphenyls	3
Combinatorial enumeration of relativistic states of actinide dimers	3
Second-order convergent scheme for time-fractional partial differential equations with a delay in time	3
Bivariate rational approximations of the general temperature integral	3
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	3
Fibonacci wavelet collocation method for the numerical approximation of fractional order Brusselator chemical model	3
A naïve HMO study of the casimir effect	2
Inductive proof of Borchardt’s theorem	2
An approach to local electron energy in atoms through Rényi’s entropy	2
Maximally distance-unbalanced trees	2
The total quasi-steady-state for multiple alternative substrate reactions	2
Information theoretical statistical discrimination measures for electronic densities	2
Efficient implementation of advanced Richardson Extrapolation in an atmospheric chemical scheme	2
Analysis of optimal iterative methods from a dynamical point of view by studying their stability properties	2
Exact solutions of non-linear Klein–Gordon equation with non-constant coefficients through the trial equation method	2
Correction to: High-energy two-electron transfer in ion-atom collisions	2
A new approach to solve the Schrodinger equation with an anharmonic sextic potential	2
Solution of quantum chemical problems by a very effective and relatively inexpensive two-step, fourteenth-order, phase-fitting procedure	2
The Tutte polynomials of catacondensed benzenoid systems	2
An efficient multi-derivative numerical method for chemical boundary value problems	2
Optical solutions to the truncated M-fractional Schrödinger–KdV equation via an analytical method	2
Staying the course: iteratively locating equilibria of dynamical systems on Riemannian manifolds defined by point-clouds	2
On using Brandt groupoids in physicochemical research	2
Study of uncertainty, average energy, and thermodynamic quantities of the time dependent quantum system	2
Positive equilibria of power law kinetics on networks with independent linkage classes	2
Calculation of topological indices along with MATLAB coding in QSPR analysis of calcium channel-blocking cardiac drugs	2
Computation of resistance distance with Kirchhoff index of body centered cubic structure	2
Integral feedback in synthetic biology: negative-equilibrium catastrophe	2
Topological charges of fullerenes	2
An incomplete block-diagonalization approach for evaluating the determinants of bordered k-tridiagonal matrices	2
CMMSE: a reduced percolation model for espresso coffee	2
The anti-Kekulé number of graphs	2

Optimized derivative fast Fourier transform with high resolution and low noise from encoded time signals: Ovarian NMR spectroscopy	2
The determination of point groups from imprecise molecular geometries	2
On the information obtained using Shannon’s entropy through spin density	2
Biochemical and phylogenetic networks-II: X-trees and phylogenetic trees	2
Dendrimer eigen-characteristics	2
Complete forcing numbers of hexagonal systems II	2
On exponential geometric-arithmetic index of graphs	2
Topological characterization of statistically clustered networks for molecular similarity analysis	2
Evaluation of smooth reaction rate of noisy experimental data using Legendre series expansion	2
Reconstruction approximating method by biquadratic splines of offset surfaces holes	2
3-Point block backward differentiation formula with an off-step point for the solutions of stiff chemical reaction problems	2
Exact solutions of the Schrödinger equation with a complex periodic potential	2
An approach to chemical hardness through shannon’s entropy	2
Analyzing Raman spectral data without separabiliy assumption	2
Graph derivative indices interpretation from the quantum mechanics perspective	2
Shishkin mesh based septic Hermite interpolation algorithm for time-dependent singularly perturbed convection–diffusion models	2
Wavelet-based mathematical analysis of immobilized enzymes in porous catalysts under nonlinear Michaelis–Menten kinetics	2
The rotating harmonic oscillator revisited	2
Nonexistence of local conservation laws for generalized Swift–Hohenberg equation	2
Spline-based parameter-uniform scheme for fourth-order singularly perturbed differential equations	2
Characteristic polynomials, spectral-based Riemann-Zeta functions and entropy indices of n-dimensional hypercubes	2
Two-step, fourteenth-order, phase-fitting procedure with high efficiency and minimal cost for chemical problems	2
A machine learning framework for predicting synergistic and antagonistic drug combinatorial efficacy	2
Phase-space Rényi entropy, complexity and thermodynamic picture of density functional theory	2
Solution of quantum chemical problems using an extremely successful and reasonably cost two-step, fourteenth-order phase-fitting approach	2
Compact formulae for three-center nuclear attraction integrals over exponential type functions	2
On the variable inverse sum deg index: theory and applications	1
Cross section sensitivity to perturbation strengths in distorted waves for double electron capture by alpha particles from helium targets	1
Asymptotic limit-cycle analysis of oscillating chemical reactions	1
A new method with improved phase-lag and stability properties for problems in quantum chemistry - an economical case	1
Weakly reversible single linkage class realizations of polynomial dynamical systems: an algorithmic perspective	1
Three conjectures on extended twin primes and the existence of isoboolean and singular primes inspired by relativistic quantum computing	1
Numerical approach for time-fractional Burgers’ equation via a combination of Adams–Moulton and linearized technique	1
Predicting slow relaxation timescales in open quantum systems	1
An efficient algorithm combining an optimized hybrid block method and the differential quadrature method for solving Hunter–Saxton equation	1
A multistep method with optimal phase and stability properties for problems in quantum chemistry	1
Numerical simulation of the time fractional Gray-Scott model on 2D space domains using radial basis functions	1
Average energy and Shannon entropy of a confined harmonic oscillator in a time-dependent moving boundary	1
Locating a double vacancy or Stone–Wales point defect on a hexagonal quantum grid	1
A new economical method with eliminated phase-lag and its derivative for problems in chemistry	1
A new 2-level compact off-step implicit method in exponential form for the solution of fourth order nonlinear parabolic equations	1
Topological entropies of single walled carbon nanotubes	1
Close-to-zero eigenvalues of the rooted product of graphs	1
High-energy two-electron transfer in ion-atom collisions	1
On the HOMFLY polynomials of even trigonal bipyramid links	1
An exceedingly effective and inexpensive two-step, fourteenth-order phase-fitting method for solving quantum chemical issues	1
Chemically inspired Erdős–Rényi hypergraphs	1
A two-step method singularly P-stable with improved properties for problems in quantum chemistry	1
Rod-packing arrangements of invariant tori in solenoidal vector fields with cubic symmetries	1
A stability preserved time-integration method for nonlinear advection–diffusion-reaction processes	1
3D quantitative structure–activity relationships study on anti-gastric cancer of chrysin derivatives	1
The dual descriptor potential	1
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	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 novel approach for solving nonlinear singular boundary value problems arising in various physical models	1
Anticipated backward stochastic differential equations with non-Lipschitz coefficients	1
Practical electronic ground- and excited-state calculation method for lanthanide complexes based on frozen core potential approximation to 4f electrons	1
The bound-state solutions of the one-dimensional pseudoharmonic oscillator	1
A new improved economical finite difference method for problems in quantum chemistry	1
The cut method on hypergraphs for the Wiener index	1
Spectral clustering of combinatorial fullerene isomers based on their facet graph structure	1
Laplace transform method in one dimensional quantum mechanics on the semi infinite axis	1
Enfolding N-dimensional Euclidean spaces with N-dimensional spheres as a framework to define the structure of time foam	1
Uniform Haar wavelet technique with Newton’s method for a kind of derivative dependent SBVPs	1
Asymptotic behavior of Clebsch–Gordan coefficients	1
Accurate and efficient flux-corrected finite volume approximation for the fragmentation problem	1
Extreme properties of the initial rate of the four-stage reaction of enzyme catalyzed ATP hydrolysis	1
General relationships between the kinetic characteristics of bulk and geminate recombination of radicals in solutions	1
A network-based parametrization of positive steady states of power-law kinetic systems	1
Long-term and short-term asymptotes of reaction rate constants in the presence of reactivity anisotropy	1
The kinetics of three coupled irreversible elementary reactions: two parallel mixed second order reactions followed by a first order reaction	1
CMMSE: analysis and comparison of some numerical methods to solve a nonlinear fractional Gross–Pitaevskii system	1
A possible way to quantify the philicity using molecular quantum similarity and chemical reactivity indices	1
Unsteady triple diffusive oscillatory flow in a Voigt fluid	1
A review on recent theoretical approaches made in the discovery of potential Covid-19 therapeutics	1
On the efficient and accurate determinant evaluation of periodic tridiagonal Toeplitz matrices	1
Numerical approximation of higher order singular boundary value problem by using Haar functions	1
Polyhedral geometry and combinatorics of an autocatalytic ecosystem	1
Orthogonal polynomials through complex matrix graph theory	1
Theoretical understanding of mechanochemical (ball-milling) synthesis of thioethers: a CDFT approach	1
A phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	1
Investigation of chemical space networks using graph measures and random matrix theory	1
On graphs preserving PI index upon edge removal	1
Mean-based iterative methods for finding multiple roots in nonlinear chemistry problems	1
Kinetic energy-free Hartree–Fock equations: an integral formulation	1
A fast algorithm for solving diagonally dominant symmetric quasi-pentadiagonal Toeplitz linear systems	1
Quantifying the distortion by spin–orbit and spin–spin coupling in molecular clusters using Molecular Quantum Similarity	1
Dynamical behavior of a classical stochastic delayed chemostat model	1
Energy and information-entropic measures of Hulthén potential in D dimension by a new approximation to centrifugal term	1
Solving singular boundary value problems using higher-order compact finite difference schemes with a novel higher-order implementation of Robin boundary conditions	1
Hess’ law requires modified mathematical rules for information entropy of interdependent chemical reactions	1
Qualitative analysis and Hopf bifurcation of a generalized Lengyel–Epstein model	1
Codimension-2 bifurcations on the curve of the Neimark–Sacker bifurcation for a discrete-time chemical model	1
Intrinsic timing in classical master equation dynamics from an extended quadratic format of the evolution law	1