Optical solutions to the truncated M-fractional Schrödinger–KdV equation via an analytical method Jamshad AhmadZulaikha MustafaMuhammad Nadeem Original Paper 23 December 2023
An efficient multi-derivative numerical method for chemical boundary value problems Esra CelikHuseyin TuncMurat Sari Original Paper 20 December 2023 Pages: 634 - 653
Quantum-mechanical four-body versus semi-classical three-body theories for double charge exchange in collisions of fast alpha particles with helium targets Dževad Belkić Original Paper Open access 15 December 2023 Pages: 606 - 633
Quantifying the distortion by spin–orbit and spin–spin coupling in molecular clusters using Molecular Quantum Similarity Alejandro Morales-Bayuelo Original Paper 13 December 2023 Pages: 591 - 605
Two energies for conjoining boron nitride nanotorus and nanotube Nawa A. Alshammari Original Paper Open access 12 December 2023 Pages: 579 - 590
Hybrid random batch idea and nonlinear conjugate gradient method for accelerating charged polymer dynamics simulation Hao LinYiwei ShiShuyang Dai Original Paper 11 December 2023 Pages: 555 - 578
Optimized derivative fast Fourier transform with high resolution and low noise from encoded time signals: Ovarian NMR spectroscopy Dževad BelkićKaren Belkić Original Paper Open access 08 December 2023 Pages: 535 - 554
On topological indices of third type of hex-derived networks Haidar AliDidar Abdulkhaleq AliBarno Sayfutdinovna Abdullaeva Original Paper 07 December 2023
Comparative study of elastic properties of some inorganic and organic molecular crystals from EOS Shivam SrivastavaAnjani K. PandeyChandra K. Dixit Original Paper 04 December 2023 Pages: 522 - 533
General relationships between the kinetic characteristics of bulk and geminate recombination of radicals in solutions Alexander B. DoktorovNikita N. Lukzen Original Paper 30 November 2023 Pages: 502 - 521
Weakly reversible single linkage class realizations of polynomial dynamical systems: an algorithmic perspective Gheorghe CraciunAbhishek DeshpandeJiaxin Jin Research 30 November 2023 Pages: 476 - 501
Why are the local hyper-softness and the local softness more appropriate local reactivity descriptors than the dual descriptor and the Fukui function, respectively? Jorge I. Martínez-Araya Original Paper 30 November 2023 Pages: 461 - 475
Wavelet-based mathematical analysis of immobilized enzymes in porous catalysts under nonlinear Michaelis–Menten kinetics R. Rajaraman Original Paper 29 November 2023 Pages: 425 - 460
Might molecular symmetry operations exist “partially”? Giorgio Celebre Original Paper 29 November 2023 Pages: 406 - 424
In silico induction of missense mutation in NNRTI protein: computational modelling and stability study of modelled proteins Laxmi SuleSwagata GuptaNitin S. Sapre Original Paper 28 November 2023
Asymptotic behavior of Clebsch–Gordan coefficients S. AkdemirS. ÖzayE. Öztekin Original Paper 26 November 2023
On exponential geometric-arithmetic index of graphs Kinkar Chandra DasSourav Mondal Original Paper 24 November 2023
Chirality descriptors for structure–activity relationship modeling of bioactive molecules Ramanathan NatarajanClaudiu N. LunguSubhash C. Basak Original Paper 19 November 2023
Mathematical exploration on control of bifurcation for a plankton–oxygen dynamical model owning delay Changjin XuYingyan ZhaoShabir Ahmad Correspondence 18 November 2023
On the connectivity of the disguised toric locus of a reaction network Gheorghe CraciunAbhishek DeshpandeJiaxin Jin Original Paper 16 November 2023 Pages: 386 - 405
Augmented ant colony algorithm for virtual drug discovery Luca DonatiKonstantin FackeldeyMarcus Weber Original Paper Open access 14 November 2023 Pages: 367 - 385
Unraveling the complexity of Exendin-4 folding through two distinct pathways Ziyao GaoJianfeng HeKingsley Leung Original Paper 14 November 2023 Pages: 356 - 366
High-order symmetric and energy-preserving collocation integrators for the second-order Hamiltonian system Changying LiuYumeng TangYonglei Fang Original Paper 13 November 2023 Pages: 330 - 355
Identification of potential oral cancer drugs as Bcl-2 inhibitors from known anti-neoplastic agents through docking studies Chandan RaychaudhuryShreyaa SrinivasanDebnath Pal Original Paper 13 November 2023 Pages: 317 - 329
On the pseudoharmonic oscillator as a model for the electronic potential-energy function of a diatomic molecule Francisco M. Fernández Original Paper 11 November 2023 Pages: 313 - 316
An approach to Hammond’s principle through Kullback–Leibler’s entropy N. Flores-GallegosO. G-Damián Original Paper 10 November 2023 Pages: 300 - 311
Geometric-algebraic approach to aqueous solutions of diprotic acids and its buffer mixtures Juan C. MoralesCarlos A. Arango Original Paper Open access 03 November 2023 Pages: 275 - 299
Topological entropies of single walled carbon nanotubes Nadar Jenita Mary Masilamani RajaA. Anuradha Original Paper 02 November 2023 Pages: 809 - 818
QSPR in molecular spaces: ordering data, {de- & re-} constructing molecular similarity matrices, building their isometric vectors defining statistical-like momenta of molecular polyhedra, and analyzing the structure of a quantum QSPR operator Ramon Carbó-Dorca Original Paper Open access 02 November 2023
Theoretical model for the prediction of lattice energy of diatomic metal halides Anjani K. PandeyChandra K. DixitShivam Srivastava Original Paper 28 October 2023 Pages: 269 - 274
On the variable inverse sum deg index: theory and applications J. A. Méndez-BermúdezRosalio ReyesMaría Villeta Original Paper 26 October 2023 Pages: 250 - 268
Applications of the inverse degree index to molecular structures Edil D. MolinaJosé M. RodríguezJosé M. Sigarreta Original Paper 16 October 2023 Pages: 228 - 249
Fibonacci wavelet collocation method for the numerical approximation of fractional order Brusselator chemical model G. ManoharaS. Kumbinarasaiah Original Paper 16 October 2023
A conjecture on antisymmetrized geminal power wavefunctions Patrick Cassam-Chenaï Original Paper 15 October 2023 Pages: 222 - 227
Analysis of optimal iterative methods from a dynamical point of view by studying their stability properties Munish KansalHimani Sharma Original Paper 13 October 2023 Pages: 198 - 221
Hopf bifurcation and periodic solutions in a coupled Brusselator model of chemical reactions Yihuan SunShanshan Chen Original Paper 12 October 2023 Pages: 169 - 197
Collocation-based numerical simulation of fractional order Allen–Cahn equation Renu ChoudharyDevendra Kumar Original Paper 10 October 2023 Pages: 145 - 168
An adaptive Steffensen-like families for solving nonlinear systems using frozen divided differences Munish KansalLitika Rani Original Paper 10 October 2023 Pages: 109 - 144
Topological indices and graph entropies for carbon nanotube Y-junctions Sohan LalVijay Kumar BhatSahil Sharma Original Paper 03 October 2023 Pages: 73 - 108
On topological indices of Molnupiravir and its QSPR modelling with some other antiviral drugs to treat COVID-19 patients Shibsankar DasShikha RaiVirendra Kumar Original Paper 27 September 2023
An analysis of the torquoselectivity effect in a ring-opening reaction through Fermi–Dirac’s entropy: revealing the origin of the stereoselectivity. N. Flores-GallegosAlejandro Morales-Bayuelo Original Paper 23 September 2023 Pages: 62 - 72
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 Alla P. ToropovaAndrey A. ToropovRamon Carbó-Dorca Original Paper 23 September 2023
Editorial to the special issue of the Journal of Mathematical Chemistry “In Memoriam János Pipek” Péter SurjánÁgnes Szabados Guest Editorial 22 September 2023 Pages: 1 - 2
Numerical solution of some stiff systems arising in chemistry via Taylor wavelet collocation method G. ManoharaS. Kumbinarasaiah Original Paper 18 September 2023 Pages: 24 - 61
Improved energy formula for highly excited vibrational states of Kratzer-Fues oscillator Marcin Molski Original Paper Open access 11 September 2023 Pages: 3 - 23
Global convergence domains for an efficient fifth order iterative scheme Sonia YadavSukhjit Singh Original Paper 04 September 2023 Pages: 2176 - 2191
A high-order compact finite difference scheme and its analysis for the time-fractional diffusion equation Pradip RoulV. M. K. Prasad GouraRavi Agarwal Original Paper 04 September 2023 Pages: 2146 - 2175
Applications of graph theory in studying protein structure, dynamics, and interactions Ziyun ZhouGuang Hu Review 04 September 2023
Computational modelling studies on in silico missenses in COVID-19 proteins and their effects on ligand–protein interactions Laxmi SuleSwagata GuptaNitin S. Sapre Original Paper 04 September 2023