Journal of Mathematical Chemistry

Article	Citations
Homotopy perturbation method for Fangzhu oscillator	109
Homotopy perturbation method with three expansions	71
He–Laplace variational iteration method for solving the nonlinear equations arising in chemical kinetics and population dynamics	52
A gecko-like fractal receptor of a three-dimensional printing technology: a fractal oscillator	44
Extremal values of the Sombor index in unicyclic and bicyclic graphs	37
Solving nonlinear reaction–diffusion problem in electrostatic interaction with reaction-generated pH change on the kinetics of immobilized enzyme systems using Taylor series method	27
Sombor index: review of extremal results and bounds	26
Steady-state concentrations of carbon dioxide absorbed into phenyl glycidyl ether solutions by residual method	24
Atom-bond sum-connectivity index	21
A complete in phase FiniteDiffrnc algorithm for DiffrntEqutins in chemistry	20
Graph entropies, enumeration of circuits, walks and topological properties of three classes of isoreticular metal organic frameworks	19
Belousov-Zhabotinsky type reactions: the non-linear behavior of chemical systems	18
Extremal catacondensed benzenoids with respect to the Mostar index	17
Highly accurate numerical solution of Hartree–Fock equation with pseudospectral method for closed-shell atoms	13
Full in phase finite difference algorithm for differential equations in quantum chemistry	12
Fractal equation of motion of a non-Gaussian polymer chain: investigating its dynamic fractal response using an ancient Chinese algorithm.	12
A uniformly convergent quadratic B-spline collocation method for singularly perturbed parabolic partial differential equations with two small parameters	12
Computation of absolute radii of 103 elements of the periodic table in terms of nucleophilicity index	12
Matrix elements of unitary group generators in many-fermion correlation problem. I. tensorial approaches	12
A fundamental approach to compute atomic electrophilicity index	11
A Bessel collocation method for solving Bratu’s problem	11
Discretization, bifurcation analysis and chaos control for Schnakenberg model	10
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	10
Richardson-Gaudin geminal wavefunctions in a Slater determinant basis	10
Matrix elements of unitary group generators in many-fermion correlation problem. II. Graphical methods of spin algebras	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	9
Eigensolution of the Klein–Gordon equation for modified Yukawa–Kratzer potential and its applications using parametric Nikiforov–Uvarov and SUSYQM method	9
Spectral properties of inverse sum indeg index of graphs	8
Two-point resistances in the generalized phenylenes	8
A precise, simple and general Basic Le Châtelier Principle based on elementary calculus: What Le Châtelier had in mind?	8
Generalized scalar products in Minkowski metric spaces	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
On classes of reaction networks and their associated polynomial dynamical systems	8
A phase-fitting, first, second and third derivatives phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	8
In vitro proton magnetic resonance spectroscopy at 14T for benign and malignant ovary: Part I, signal processing by the nonparametric fast Padé transform	7
An efficient operational matrix technique to solve the fractional order non-local boundary value problems	7
A phase-fitting, first and second derivatives phase-fitting singularly P-stable economical two-step method for problems in chemistry	7
A Phase-Fitting Singularly P-Stable Cost-Effective Two-Step Method for Solving Chemistry Problems	7
Knot theory for proteins: Gauss codes, quandles and bondles	7
Modelling carbon nanocones for selective filter	7
Theoretical prediction for thermoelastic properties of carbon nanotubes (CNTs) at different pressure or compression using equation of states	7
Optimization of hyperparameters of Gaussian process regression with the help of а low-order high-dimensional model representation: application to a potential energy surface	7
Total cross sections in five methods for two-electron capture by alpha particles from helium: CDW-4B, BDW-4B, BCIS-4B, CDW-EIS-4B and CB1-4B	7
Molecular device design based on chemical reaction networks: state feedback controller, static pre-filter, addition gate control system and full-dimensional state observer	7
Shadows’ hypercube, vector spaces, and non-linear optimization of QSPR procedures	7
Numerical solution of system of Emden-Fowler type equations by Bernstein collocation method	7
In vivo derivative NMR spectroscopy for simultaneous improvements of resolution and signal-to-noise-ratio: Case study, Glioma	7
mad-GP: automatic differentiation of Gaussian processes for molecules and materials	7
q-Rényi’s entropy as a possible measure of electron correlation	7
The new class of multistep multiderivative hybrid methods for the numerical solution of chemical stiff systems of first order IVPs	6
Analytic properties of sextet polynomials of hexagonal systems	6
Analysis of solutions of time-dependent Schrödinger equation of a particle trapped in a spherical box	6
On an alternative formulation of the thermodynamic stability condition	6
Relation between geometric–arithmetic and arithmetic–geometric indices	6
A phase-fitting and first derivative phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	6
Fuzzy Hypercubes and their time-like evolution	6
Packing stars in fullerenes	6
Method for calculating material balance of complex process flowcharts	6
Relations between the general sum connectivity index and the line graph	6
A block diagonalization based algorithm for the determinants of block k-tridiagonal matrices	6
Biochemical and phylogenetic networks-I: hypertrees and corona products	6
High-resolution at 3T for in vivo derivative NMR spectroscopy in medical diagnostics of ovarian tumor: exact quantification by shape estimations	6
Determination of unknown molecular properties in molecular spaces	6
Solution of the modified Yukawa–Kratzer potential under influence of the external fields and its thermodynamic properties	5
An efficient operational matrix approach for the solutions of Burgers' and fractional Burgers' equations using wavelets	5
A two-step singularly P-stable method with high phase and large stability properties for problems in chemistry	5
A quartic trigonometric B-spline collocation method for a general class of nonlinear singular boundary value problems	5
Deficiency zero for random reaction networks under a stochastic block model framework	5
Induced H-packing k-partition number for certain nanotubes and chemical graphs	5
Atomic electronegativity based on hardness and floating spherical gaussian orbital approach	5
Domination number of catacondensed hexagonal systems	5
Topological indices and entropies of triangular and rhomboidal tessellations of kekulenes with applications to NMR and ESR spectroscopies	5
Positive equilibria of Hill-type kinetic systems	5
A quantum similarity discussion about Einstein–Podolsky–Rosen (EPR) paradox in Gaussian enfolded spaces	5
An iterative technique for solving a class of local and nonlocal elliptic boundary value problems	5

Extended Minkowski spaces, zero norms, and Minkowski hypersurfaces	5
Mathematical exploration on control of bifurcation for a plankton–oxygen dynamical model owning delay	5
Nordhaus–Gaddum type inequalities for some distance-based indices of bipartite molecular graphs	4
Persistence and stability of a class of kinetic compartmental models	4
Spatiotemporal complexity in a diffusive Brusselator model	4
Smeared Coulomb potential orbitals: I—asymptotic expansion	4
Peripherality in networks: theory and applications	4
Analytical Solutions of the Molecular Kratzer-Feus potential by means of the Nikiforov-Uvarov Method	4
A new implicit high-order six-step singularly P-stable method for the numerical solution of Schrödinger equation	4
Analytical and statistical studies of Rodriguez–Velazquez indices	4
In vitro proton magnetic resonance spectroscopy at 14T for benign and malignant ovary: Part II, Signal processing by the parametric fast Padé transform	4
Comparative study on structural sensitivity of eigenvalue–based molecular descriptors	4
Semi-exact solutions of sextic potential plus a centrifugal term	4
Numerical verification of the orders of accuracy of truncated asymptotic expansion solutions to the van der Pol equation	4
Critical scaling of lattice polymers confined to a box without endpoint restriction	4
Complete in phase method for problems in chemistry	4
Compressing multireference character of wave functions via fermionic mode optimization	4
On the information balance in a simple chemical process	4
A close-up to the bond-breaking and bond-forming using information theory	4
An efficient numerical technique for solving nonlinear singularly perturbed reaction diffusion problem	4
General solution of the Schrödinger equation for some trigonometric potentials	4
Phase fitted method for quantum chemistry problems	4
Minimum distance-unbalancedness of trees	4
A fast numerical scheme for solving singular boundary value problems arising in various physical models	4
Lie symmetries and conservation laws for a generalized (2+1)-dimensional nonlinear evolution equation	4
Symmetry analysis of a generalized 2D Zakharov–Kuznetsov–Burgers equation with a variable dissipation	3
Modeling Riemann–Liouville fractional differential equations for diffusion and reaction in fractal porous media	3
A division-free algorithm for numerically evaluating the determinant of a specific quasi-tridiagonal matrix	3
Computational properties of the arithmetic–geometric index	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
Bernstein and Gegenbauer-wavelet collocation methods for Bratu-like equations arising in electrospinning process	3
Combinatorial enumeration of relativistic states of actinide dimers	3
The Collatz conjecture and the quantum mechanical harmonic oscillator	3
A 1-separation formula for the graph Kemeny constant and Braess edges	3
Kudryashov and Sinelshchikov’s method for solving the radial oscillation problem of multielectron bubbles in liquid helium	3
An efficient numerical approach for solving a general class of nonlinear singular boundary value problems	3
Nice pairs of odd cycles in fullerene graphs	3
Matrix elements of unitary group generators in many-fermion correlation problem. III. Green-Gould approach	3
Harary index of Eulerian graphs	3
Extension of Fermat’s last theorem in Minkowski natural spaces	3
On a flexible extended homotopy perturbation method and its applications in applied chemistry	3
The spectrum of the vertex quadrangulation of a 4-regular toroidal graph and beyond	3
Rényi’s divergence as a chemical similarity criterion	3
Differential transform method for the solutions to some initial value problems in chemistry	3
A new spectral collocation method for solving Bratu-type equations using Genocchi polynomials	3
Exact analytical ground state solution of 1D H$$_2^+$$ with soft Coulomb potential	3
An optimal eighth order derivative free multiple root finding numerical method and applications to chemistry	3
Exact solutions of an asymmetric double well potential	3
Topological indices and graph entropies for carbon nanotube Y-junctions	3
Quantum similarity and QSPR in Euclidean-, and Minkowskian–Banach spaces	3
Minimum-uncertainty coherent states of the hyperbolic and trigonometric Rosen–Morse oscillators	3
Formulation of a phonon band calculation for molecular crystals using a coarse-grained coordinate approach under periodic boundary conditions	3
Bivariate rational approximations of the general temperature integral	3
Unified Regression Model in Fitting Potential Energy Surfaces for Quantum Dynamics	3
General nucleation-growth type kinetic models of nanoparticle formation: possibilities of finding analytical solutions	2
Complete forcing numbers of hexagonal systems	2
Exponential topological indices: optimal inequalities and applications	2
An approach to chemical hardness through shannon’s entropy	2
Average energy and quantum similarity of a time dependent quantum system subject to Pöschl–Teller potential	2
Topological charges of fullerenes	2
Analyzing Raman spectral data without separabiliy assumption	2
Calculation of lattice sums of general type	2
Hamiltonian thermodynamics in the extended phase space: a unifying theory for non-linear molecular dynamics and classical thermodynamics	2
Dendrimer eigen-characteristics	2
Quantum similarity index and Rényi complexity ratio of Kratzer type potential and compared with that of inverse square and Coulomb type potentials	2
A new approach to solve the Schrodinger equation with an anharmonic sextic potential	2
Turing instability and pattern formation in a diffusive Sel’kov–Schnakenberg system	2
Covalent organic frameworks: topological characterizations, spectral patterns and graph entropies	2
Comparative analysis of carbon cycle models via kinetic representations	2
Steady-state solutions of the templator model in chemical self-replication	2
The rotating harmonic oscillator revisited	2
Analytical enclosure of the set of solutions of the three-species multivariate curve resolution problem	2
On using Brandt groupoids in physicochemical research	2
Excited state structures projected onto two dimensions: correlations with luminescent behavior	2
Global dynamics of solutions for enzyme catalysed models with almost periodic oscillatory input	2
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	2
Modeling the process of capacitive deionization of solutions at supposing complex structure of the pores of the electrodes	2
Analysis of optimal iterative methods from a dynamical point of view by studying their stability properties	2
Modeling carbohydrates oxidation by oxygen catalyzed by bienzyme glucose dehydrogenase/laccase system immobilized into microreactor with carbon nanotubes	2

Phase fitted algorithm for problems in quantum chemistry	2
Computation of atomic electronegativity values using atomic and covalent potential: a FSGO based study	2
A possible generalization Shannon’s entropy using q-calculus	2
Phase-space Rényi entropy, complexity and thermodynamic picture of density functional theory	2
Biochemical and phylogenetic networks-II: X-trees and phylogenetic trees	2
Topological characterization of statistically clustered networks for molecular similarity analysis	2
On the information obtained using Shannon’s entropy through spin density	2
A naïve HMO study of the casimir effect	2
Compact formulae for three-center nuclear attraction integrals over exponential type functions	2
Study of uncertainty, average energy, and thermodynamic quantities of the time dependent quantum system	2
An approach to local electron energy in atoms through Rényi’s entropy	2
Staying the course: iteratively locating equilibria of dynamical systems on Riemannian manifolds defined by point-clouds	2
Modelling of the “surface explosion” of the $$\hbox {NO}+\hbox {H}_{2}$$ reaction over supported catalysts	2
The polylogarithmic adsorption function: a linear energetic surface heterogeneity	2
Surrogate modeling of the effective elastic properties of spherical particle-reinforced composite materials	2
Efficient implementation of advanced Richardson Extrapolation in an atmospheric chemical scheme	2
Numerical algorithms for the determinants of opposite-bordered and singly-bordered tridiagonal matrices	2
Some new results on energy of graphs with self loops	2
The Tutte polynomials of catacondensed benzenoid systems	2
Nonexistence of local conservation laws for generalized Swift–Hohenberg equation	2
Approximation of functions of Lipschitz class and solution of Fokker-Planck equation by two-dimensional Legendre wavelet operational matrix	2
Characteristic polynomials, spectral-based Riemann-Zeta functions and entropy indices of n-dimensional hypercubes	2
Finding the hole in a wall	2
On the convergence of splitting algorithm for mixed equilibrium problems on Hadamard manifolds	2
Correction to: High-energy two-electron transfer in ion-atom collisions	2
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	2
On topological indices of Molnupiravir and its QSPR modelling with some other antiviral drugs to treat COVID-19 patients	1
Integral feedback in synthetic biology: negative-equilibrium catastrophe	1
Exact solutions of the Schrödinger equation with a complex periodic potential	1
Second-order convergent scheme for time-fractional partial differential equations with a delay in time	1
A two-step method singularly P-stable with improved properties for problems in quantum chemistry	1
A machine learning framework for predicting synergistic and antagonistic drug combinatorial efficacy	1
CMMSE: analysis and comparison of some numerical methods to solve a nonlinear fractional Gross–Pitaevskii system	1
An efficient spline scheme of the coupled nonlinear Schrödinger equations	1
Numerical approximation of higher order singular boundary value problem by using Haar functions	1
3D quantitative structure–activity relationships study on anti-gastric cancer of chrysin derivatives	1
An incomplete block-diagonalization approach for evaluating the determinants of bordered k-tridiagonal matrices	1
Solution of quantum chemical problems using an extremely successful and reasonably cost two-step, fourteenth-order phase-fitting approach	1
A new improved economical finite difference method for problems in quantum chemistry	1
Information-theoretic spreading measures of a particle confined in a 3D infinite spherical well	1
Algebraic treatment of non-Hermitian quadratic Hamiltonians	1
On the modified generalized multidimensional KP equation in plasma physics and fluid dynamics in (3 + 1) dimensions	1
Investigation of chemical space networks using graph measures and random matrix theory	1
Conservation laws and symmetry analysis for a quasi-linear strongly-damped wave equation	1
Mean-based iterative methods for finding multiple roots in nonlinear chemistry problems	1
Chemical effect of bisphosphonates on the bone trabeculate of jaws via fractal dimension	1
A new method with improved phase-lag and stability properties for problems in quantum chemistry - an economical case	1
Difference methods for stochastic space fractional diffusion equation driven by additive space–time white noise via Wong–Zakai approximation	1
Existence and properties of solutions for boundary value problems based on the nonlinear reactor dynamics	1
A finite difference method with zero phase-lag and its derivatives for quantum chemistry problems	1
A stability preserved time-integration method for nonlinear advection–diffusion-reaction processes	1
Uniform Haar wavelet technique with Newton’s method for a kind of derivative dependent SBVPs	1
Intrinsic timing in classical master equation dynamics from an extended quadratic format of the evolution law	1
On the HOMFLY polynomials of even trigonal bipyramid links	1
Long-term and short-term asymptotes of reaction rate constants in the presence of reactivity anisotropy	1
Solution of quantum chemical problems by a very effective and relatively inexpensive two-step, fourteenth-order, phase-fitting procedure	1
Usefulness of graph vertex complexity and class partial information content in explaining gas phase thermal entropy of chemical compounds	1
Asymptotic limit-cycle analysis of oscillating chemical reactions	1
A new algorithm with eliminated phase-lag and its derivatives up to order five for problems in quantum chemistry	1
A possible way to quantify the philicity using molecular quantum similarity and chemical reactivity indices	1
A robust numerical technique for weakly coupled system of parabolic singularly perturbed reaction–diffusion equations	1
Rod-packing arrangements of invariant tori in solenoidal vector fields with cubic symmetries	1
Weakly reversible CF-decompositions of chemical kinetic systems	1
A novel approach for solving nonlinear singular boundary value problems arising in various physical models	1
Graph derivative indices interpretation from the quantum mechanics perspective	1
A phase-fitting singularly P-stable economical two-step method for problems in quantum chemistry	1
Reconstruction approximating method by biquadratic splines of offset surfaces holes	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
Kinetic energy-free Hartree–Fock equations: an integral formulation	1
Anticipated backward stochastic differential equations with non-Lipschitz coefficients	1
A finite difference method with phase-lag and its derivatives equal to zero for problems in chemistry	1
A fast algorithm for solving diagonally dominant symmetric quasi-pentadiagonal Toeplitz linear systems	1
Asymptotic behavior of Clebsch–Gordan coefficients	1
Applications of graph theory in studying protein structure, dynamics, and interactions	1
Energy and information-entropic measures of Hulthén potential in D dimension by a new approximation to centrifugal term	1
Nonlinear ultrasound propagation in formamide + 2-methoxyethanol/2-ethoxyethanol solvent systems at temperatures ranging from 303.15 to 323.15 K	1
Extreme properties of the initial rate of the four-stage reaction of enzyme catalyzed ATP hydrolysis	1
Maximally distance-unbalanced trees	1
Two-step, fourteenth-order, phase-fitting procedure with high efficiency and minimal cost for chemical problems	1
Information theoretical statistical discrimination measures for electronic densities	1
Codimension-2 bifurcations on the curve of the Neimark–Sacker bifurcation for a discrete-time chemical model	1
A multistep method with optimal phase and stability properties for problems in quantum chemistry	1
Derivative shape estimations with resolved overlapped peaks and reduced noise for time signals encoded by NMR spectroscopy with and without water suppression	1
Using the blow-up technique for a modified Lindemann mechanism	1
Practical electronic ground- and excited-state calculation method for lanthanide complexes based on frozen core potential approximation to 4f electrons	1
On graphs preserving PI index upon edge removal	1
Predicting slow relaxation timescales in open quantum systems	1
Shishkin mesh based septic Hermite interpolation algorithm for time-dependent singularly perturbed convection–diffusion models	1
A new one-step method with three intermediate points in a variable step-size mode for stiff differential systems	1
Average energy and Shannon entropy of a confined harmonic oscillator in a time-dependent moving boundary	1
Laplace transform method in one dimensional quantum mechanics on the semi infinite axis	1
Theoretical model for the prediction of lattice energy of diatomic metal halides	1
Families of toric chemical reaction networks	1
Close-to-zero eigenvalues of the rooted product of graphs	1