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 2021-08-01 to 2025-08-01.)

Article	Citations
Theoretical study on pentiptycene molecular brake: photoinduced isomerization and photoinduced electron transfer	223
How do physicochemical properties contribute to inhibitory activity of promising peptides against Zika Virus NS3 protease?	89
Quenching of magnetism in NaO2 due to electrostatic interaction induced partial orbital ordering	80
Complexes of Li, Na, and Mg with 2D allotropies of second and third period: a theoretical study	71
A DFT study on the reaction mechanisms of the oxidation of ethylene mediated by technetium and manganese oxo complexes	64
Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment	58
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	57
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	56
The surface chemistry of norbornadiene and norbornene on Pd(111) and Pd(100): a comparative DFT study	53
Molecular dynamic investigation for Roco4 kinase inhibitor as treatment options for parkinsonism	50
Understanding and simulating mechanochromism in dye-dispersed polymer blends: from atomistic insights to macroscopic properties	50
Exploring the nonlinear optical properties of hypoxanthinium salts: a structural and computational analysis	50
Effect of bending deformation on the electronic and optical properties of O atoms adsorbed by Be3N2	48
Lumacaftor as a potential repurposed drug in targeting breast cancer stem cells: insights from in silico study	47
Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones	46
Structural and electronic properties of clathrate-like hydride: MH6 and MH9 (M = Sc, Y, La)	46
Codoped germanene with 3p and 4p elements elements	44
Butein as a potential binder of human ACE2 receptor for interfering with SARS-CoV-2 entry: a computer-aided analysis	43
Disaggregation of amyloid-beta fibrils via natural metabolites using long timescale replica exchange molecular dynamics simulation studies	41
Molecular dynamics simulation and performance analysis of polyimide/aramid blends	39
Improving the antioxidant activity of natural antioxidant honokiol by introducing the amino group	39
A DFT study on non-enzymatic degradations of anti-tuberculosis drug isoniazid	35
Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study	34
Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study	33
Effect of bismuth on the microstructural evolution and properties of single-crystal Fe during rolling: a molecular dynamics study	33

Ab initio study of water anchored in graphene pristine and vacancy-type defects	32
First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies	32
Targeting multi-drug-resistant Acinetobacter baumannii: a structure-based approach to identify the promising lead candidates against glutamate racemase	30
First-principles studies of the SCl2 adsorption on the doped boron phosphide monolayer	30