OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Molecular Modeling is 30. 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 2022-08-01 to 2026-08-01.)

Article	Citations
Molecular dynamic investigation for Roco4 kinase inhibitor as treatment options for parkinsonism	127
Understanding and simulating mechanochromism in dye-dispersed polymer blends: from atomistic insights to macroscopic properties	107
Codoped germanene with 3p and 4p elements elements	100
Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones	88
Investigating a nickel-decorated fullerene for adsorbing tespa anticancer: drug delivery assessments	71
The pyrolysis of polyimide and epoxy resin by the ReaxFF molecular dynamics simulation	70
Adsorption of explosive and hazardous compounds by cyclo[10]carbon and cyclo[14]carbon: A DFT study	67
Comment on: Energy and momentum eigenspectrum of the Hulthèn-screened cosine Kratzer potential using proper quantization rule and SUSYQM method	67
A DFT study on non-enzymatic degradations of anti-tuberculosis drug isoniazid	60
Ab initio study of water anchored in graphene pristine and vacancy-type defects	59
Structural and electronic properties of clathrate-like hydride: MH6 and MH9 (M = Sc, Y, La)	56
Lumacaftor as a potential repurposed drug in targeting breast cancer stem cells: insights from in silico study	52
Structure-adsorption relationships of phenyl- and benzylphosphonic acids and their esters on kaolinite:3D-QSAR study	48
The surface chemistry of norbornadiene and norbornene on Pd(111) and Pd(100): a comparative DFT study	47
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	46
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	45
Pressure effect on the atomic structure of amorphous silicon	41
First-principles studies of the SCl2 adsorption on the doped boron phosphide monolayer	39
Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study	38
Effect of bismuth on the microstructural evolution and properties of single-crystal Fe during rolling: a molecular dynamics study	36
Insights into the variations of kinetic and potential energies in a multi-bond reaction: the reaction electronic flux perspective	35
Disaggregation of amyloid-beta fibrils via natural metabolites using long timescale replica exchange molecular dynamics simulation studies	35
How do physicochemical properties contribute to inhibitory activity of promising peptides against Zika Virus NS3 protease?	35
Influence of auxiliary acceptor substitution at D-A1-π-A2 structured highly efficient organic molecules for dye-sensitized solar cells using computational study	34
Computable properties of selected monomeric acylphloroglucinols with anticancer and/or antimalarial activities and first-approximation docking study	34

Effect of bending deformation on the electronic and optical properties of O atoms adsorbed by Be3N2	33
Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study	32
Exploring the nonlinear optical properties of hypoxanthinium salts: a structural and computational analysis	31
Targeting multi-drug-resistant Acinetobacter baumannii: a structure-based approach to identify the promising lead candidates against glutamate racemase	30
Structural evolution and superconductivity of arsenic under high pressure	30