Computation of resistance distance with Kirchhoff index of body centered cubic structure Wasim SajjadXiang-Feng PanQura tul Ain Original Paper 06 February 2024 Pages: 902 - 921
Computational repurposing of drugs for viral diseases and current and future pandemics David A. Winkler Review Open access 05 February 2024
Study of oxide-based nano cluster X3O4 (X = Ti, Fe and Zn) for biomedical applications: a CDFT approach Shayeri DasPrabhat RanjanTanmoy Chakraborty Original Paper 04 February 2024
Generalized transmission neighbor indices: graph connectivity analysis and its chemical relevance D. VyshnaviB. Chaluvaraju Original Paper 03 February 2024 Pages: 887 - 901
Laws of physical chemistry: a potential tool for generating some series and to evaluate their sum Paulami GhoshNabakumar Bera Original Paper 30 January 2024 Pages: 865 - 886
Numerical simulation of the time fractional Gray-Scott model on 2D space domains using radial basis functions Harshad SakariyaSushil Kumar Original Paper 27 January 2024 Pages: 836 - 864
Hess’ law requires modified mathematical rules for information entropy of interdependent chemical reactions Denis Sh. SabirovAlexandra D. ZiminaAlina A. Tukhbatullina Original Paper 23 January 2024 Pages: 819 - 835
Physicochemical significance of ChemDraw and Dragon computed parameters: correlation studies in the sets with aliphatic and aromatic substituents Anil Kumar SaxenaAnkit Kumar GuptaKaranpreet Singh Bhatia Original Paper 18 January 2024
Inductive proof of Borchardt’s theorem Andy A. ChavezAlec P. AdamRamón Alain Miranda-Quintana Brief Report 10 January 2024 Pages: 802 - 808
An exceedingly effective and inexpensive two-step, fourteenth-order phase-fitting method for solving quantum chemical issues Marina A. MedvedevaT. E. Simos Original Paper 10 January 2024 Pages: 761 - 801
Slow invariant manifold assessment for efficient production of H2SO4 by SO2: a computational approach Shuguang LiFaisal SultanEl-Sayed M. Sherif Original Paper 10 January 2024
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 M. MelgaardV. J. J. Syrjanen Original Paper Open access 08 January 2024 Pages: 711 - 760
An implicit scheme for time-fractional coupled generalized Burgers’ equation J. Vigo-AguiarReetika ChawlaTapas Mazumdar Original Paper 06 January 2024 Pages: 689 - 710
An alternative approach to normalizing the Coulomb \(R_{n \ell }(r)\) radial solutions B. Cameron ReedGregory L. Bason Original Paper 04 January 2024 Pages: 681 - 688
Pure quadratization and solution of ordinary differential equations by probabilistic evolution theory with concurrent computation of coefficients using exact arithmetic Coşar Gözükırmızı Original Paper 30 December 2023 Pages: 654 - 680
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