OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Molecular Modeling is 27. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2022-01-01 to 2026-01-01.)

Article	Citations
Molecular dynamic investigation for Roco4 kinase inhibitor as treatment options for parkinsonism	105
Understanding and simulating mechanochromism in dye-dispersed polymer blends: from atomistic insights to macroscopic properties	87
Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment	80
Lumacaftor as a potential repurposed drug in targeting breast cancer stem cells: insights from in silico study	67
Effect of bending deformation on the electronic and optical properties of O atoms adsorbed by Be3N2	67
Codoped germanene with 3p and 4p elements elements	61
Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones	58
First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies	57
Disaggregation of amyloid-beta fibrils via natural metabolites using long timescale replica exchange molecular dynamics simulation studies	57
Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study	53
Correction to: Fully relativistic study of polyatomic closed shell E121X3 (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) h	51
Investigating a nickel-decorated fullerene for adsorbing tespa anticancer: drug delivery assessments	49
Computable properties of selected monomeric acylphloroglucinols with anticancer and/or antimalarial activities and first-approximation docking study	48
Identification of potential human targets for epigallocatechin gallate through a novel protein binding site screening approach	42
Insights into the variations of kinetic and potential energies in a multi-bond reaction: the reaction electronic flux perspective	41
A DFT study on the reaction mechanisms of the oxidation of ethylene mediated by technetium and manganese oxo complexes	41
First-principles studies of the SCl2 adsorption on the doped boron phosphide monolayer	40
The pyrolysis of polyimide and epoxy resin by the ReaxFF molecular dynamics simulation	35
Insights into the value of statistical models, solvent, and relativistic effects for investigating Re complexes of 2-(4′-aminophenyl)benzothiazole: a potential spectroscopic probe	33
Ab initio study of water anchored in graphene pristine and vacancy-type defects	32
How do physicochemical properties contribute to inhibitory activity of promising peptides against Zika Virus NS3 protease?	31
Effect of bismuth on the microstructural evolution and properties of single-crystal Fe during rolling: a molecular dynamics study	31
Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study	31
Computational exploration of the (3 + 2) cycloaddition reactions of 3,5-bis-(arylidene)-1-methylpiperidine-4-one with C-substituted-N-phenyl nitrones for the formation of isoxazolidine derivatives	30
Structural and electronic properties of clathrate-like hydride: MH6 and MH9 (M = Sc, Y, La)	29

Stability, electronic and catalytic properties of ConMoP(n = 1 ~ 5) clusters: A DFT study	29
Influence of auxiliary acceptor substitution at D-A1-π-A2 structured highly efficient organic molecules for dye-sensitized solar cells using computational study	28
Machine learning-driven prediction of organic solar cell performance: a data-centric approach to molecular design	27
Structural, electronic, NLO, UV–Vis, and vibrational studies of Schiff base liquid crystals TBnA (n = 4–8) via DFT/TD-DFT with alkyl-chain modulation	27
Adsorption of explosive and hazardous compounds by cyclo[10]carbon and cyclo[14]carbon: A DFT study	27
A DFT study on non-enzymatic degradations of anti-tuberculosis drug isoniazid	27