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 2022-06-01 to 2026-06-01.)

Article	Citations
Molecular dynamic investigation for Roco4 kinase inhibitor as treatment options for parkinsonism	120
Understanding and simulating mechanochromism in dye-dispersed polymer blends: from atomistic insights to macroscopic properties	102
Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment	98
Codoped germanene with 3p and 4p elements elements	84
Investigating a nickel-decorated fullerene for adsorbing tespa anticancer: drug delivery assessments	68
Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones	68
The pyrolysis of polyimide and epoxy resin by the ReaxFF molecular dynamics simulation	65
Comment on: Energy and momentum eigenspectrum of the Hulthèn-screened cosine Kratzer potential using proper quantization rule and SUSYQM method	64
Theoretical insight into physical characteristics of lead-free perovskites Rb2TlSbX6 (X = Cl, Br, I) for optoelectronic devices	59
Adsorption of explosive and hazardous compounds by cyclo[10]carbon and cyclo[14]carbon: A DFT study	58
Ab initio study of water anchored in graphene pristine and vacancy-type defects	54
A DFT study on non-enzymatic degradations of anti-tuberculosis drug isoniazid	54
Structural and electronic properties of clathrate-like hydride: MH6 and MH9 (M = Sc, Y, La)	49
Machine learning-driven prediction of organic solar cell performance: a data-centric approach to molecular design	44
Investigation of the deformation behavior and mechanical characteristics of polycrystalline chromium–nickel alloys using molecular dynamics	42
Lumacaftor as a potential repurposed drug in targeting breast cancer stem cells: insights from in silico study	41
Structure-adsorption relationships of phenyl- and benzylphosphonic acids and their esters on kaolinite:3D-QSAR study	41
The surface chemistry of norbornadiene and norbornene on Pd(111) and Pd(100): a comparative DFT study	39
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	38
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	37
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	37
Pressure effect on the atomic structure of amorphous silicon	34
Theoretical study of 2D cancer drug nanocarriers based on calcium chloride	34
Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX2 (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study	33
First-principles studies of the SCl2 adsorption on the doped boron phosphide monolayer	33

Effect of bismuth on the microstructural evolution and properties of single-crystal Fe during rolling: a molecular dynamics study	32
Butein as a potential binder of human ACE2 receptor for interfering with SARS-CoV-2 entry: a computer-aided analysis	32
Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study	32
How do physicochemical properties contribute to inhibitory activity of promising peptides against Zika Virus NS3 protease?	31
Molecular dynamics simulation and performance analysis of polyimide/aramid blends	31