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 2021-05-01 to 2025-05-01.)

Article	Citations
Theoretical study on pentiptycene molecular brake: photoinduced isomerization and photoinduced electron transfer	192
Investigation of the deformation behavior and mechanical characteristics of polycrystalline chromium–nickel alloys using molecular dynamics	77
How do physicochemical properties contribute to inhibitory activity of promising peptides against Zika Virus NS3 protease?	77
Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations	57
Effect of the acyl-group length on the chemoselectivity of the lipase-catalyzed acylation of propranolol—a computational study	54
A review on the computational studies of the reaction mechanisms of CO2 conversion on pure and bimetals of late 3d metals	50
Quenching of magnetism in NaO2 due to electrostatic interaction induced partial orbital ordering	49
Complexes of Li, Na, and Mg with 2D allotropies of second and third period: a theoretical study	49
A DFT study on the reaction mechanisms of the oxidation of ethylene mediated by technetium and manganese oxo complexes	48
Probing the competitive inhibitor efficacy of frog-skin alpha helical AMPs identified against ACE2 binding to SARS-CoV-2 S1 spike protein as therapeutic scaffold to prevent COVID-19	46
Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment	46
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	45
Butein as a potential binder of human ACE2 receptor for interfering with SARS-CoV-2 entry: a computer-aided analysis	43
Molecular dynamic investigation for Roco4 kinase inhibitor as treatment options for parkinsonism	42
The surface chemistry of norbornadiene and norbornene on Pd(111) and Pd(100): a comparative DFT study	42
Exploring the nonlinear optical properties of hypoxanthinium salts: a structural and computational analysis	41
Understanding and simulating mechanochromism in dye-dispersed polymer blends: from atomistic insights to macroscopic properties	41
Effect of bending deformation on the electronic and optical properties of O atoms adsorbed by Be3N2	40
Lumacaftor as a potential repurposed drug in targeting breast cancer stem cells: insights from in silico study	39
Structural and electronic properties of clathrate-like hydride: MH6 and MH9 (M = Sc, Y, La)	39
Ab initio study of water anchored in graphene pristine and vacancy-type defects	38
Stability, electronic and catalytic properties of ConMoP(n = 1 ~ 5) clusters: A DFT study	38
Improving the antioxidant activity of natural antioxidant honokiol by introducing the amino group	36
Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study	30
Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones	30

A DFT study on non-enzymatic degradations of anti-tuberculosis drug isoniazid	30
Disaggregation of amyloid-beta fibrils via natural metabolites using long timescale replica exchange molecular dynamics simulation studies	30
Codoped germanene with 3p and 4p elements elements	30
Investigating a nickel-decorated fullerene for adsorbing tespa anticancer: drug delivery assessments	29