OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Molecular Modeling is 29. 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 2022-05-01 to 2026-05-01.)

Article	Citations
Molecular dynamic investigation for Roco4 kinase inhibitor as treatment options for parkinsonism	118
Understanding and simulating mechanochromism in dye-dispersed polymer blends: from atomistic insights to macroscopic properties	97
Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment	96
Codoped germanene with 3p and 4p elements elements	83
Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones	66
The pyrolysis of polyimide and epoxy resin by the ReaxFF molecular dynamics simulation	65
Investigating a nickel-decorated fullerene for adsorbing tespa anticancer: drug delivery assessments	65
Comment on: Energy and momentum eigenspectrum of the Hulthèn-screened cosine Kratzer potential using proper quantization rule and SUSYQM method	62
Theoretical insight into physical characteristics of lead-free perovskites Rb2TlSbX6 (X = Cl, Br, I) for optoelectronic devices	59
Stability, electronic and catalytic properties of ConMoP(n = 1 ~ 5) clusters: A DFT study	56
Adsorption of explosive and hazardous compounds by cyclo[10]carbon and cyclo[14]carbon: A DFT study	53
A DFT study on non-enzymatic degradations of anti-tuberculosis drug isoniazid	53
Targeting multi-drug-resistant Acinetobacter baumannii: a structure-based approach to identify the promising lead candidates against glutamate racemase	48
Ab initio study of water anchored in graphene pristine and vacancy-type defects	42
Theoretical analysis on D-π-A triphenylamine-based dyes for dye-sensitized solar cells: effect of π-bridges on the optoelectronic, and photovoltaic properties	41
Structural and electronic properties of clathrate-like hydride: MH6 and MH9 (M = Sc, Y, La)	41
Machine learning-driven prediction of organic solar cell performance: a data-centric approach to molecular design	40
Investigation of the deformation behavior and mechanical characteristics of polycrystalline chromium–nickel alloys using molecular dynamics	38
Identification of potential human targets for epigallocatechin gallate through a novel protein binding site screening approach	36
Lumacaftor as a potential repurposed drug in targeting breast cancer stem cells: insights from in silico study	36
Structure-adsorption relationships of phenyl- and benzylphosphonic acids and their esters on kaolinite:3D-QSAR study	34
Exploring the nonlinear optical properties of hypoxanthinium salts: a structural and computational analysis	33
The surface chemistry of norbornadiene and norbornene on Pd(111) and Pd(100): a comparative DFT study	33
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	32
Insights into the value of statistical models, solvent, and relativistic effects for investigating Re complexes of 2-(4′-aminophenyl)benzothiazole: a potential spectroscopic probe	32

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	32
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	31
Pressure effect on the atomic structure of amorphous silicon	30
Theoretical study of 2D cancer drug nanocarriers based on calcium chloride	30
Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX2 (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study	29
First-principles studies of the SCl2 adsorption on the doped boron phosphide monolayer	29