OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Molecular Modeling is 28. 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 2021-11-01 to 2025-11-01.)

Article	Citations
The surface chemistry of norbornadiene and norbornene on Pd(111) and Pd(100): a comparative DFT study	98
Molecular dynamic investigation for Roco4 kinase inhibitor as treatment options for parkinsonism	85
Exploring the nonlinear optical properties of hypoxanthinium salts: a structural and computational analysis	74
Understanding and simulating mechanochromism in dye-dispersed polymer blends: from atomistic insights to macroscopic properties	67
Quenching of magnetism in NaO2 due to electrostatic interaction induced partial orbital ordering	65
Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment	60
Complexes of Li, Na, and Mg with 2D allotropies of second and third period: a theoretical study	60
Effect of bending deformation on the electronic and optical properties of O atoms adsorbed by Be3N2	54
Lumacaftor as a potential repurposed drug in targeting breast cancer stem cells: insights from in silico study	53
Structural and electronic properties of clathrate-like hydride: MH6 and MH9 (M = Sc, Y, La)	51
Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones	50
Codoped germanene with 3p and 4p elements elements	50
Disaggregation of amyloid-beta fibrils via natural metabolites using long timescale replica exchange molecular dynamics simulation studies	48
Effect of bismuth on the microstructural evolution and properties of single-crystal Fe during rolling: a molecular dynamics study	47
Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study	43
Molecular dynamics simulation and performance analysis of polyimide/aramid blends	42
Stability, electronic and catalytic properties of ConMoP(n = 1 ~ 5) clusters: A DFT study	38
Influence of auxiliary acceptor substitution at D-A1-π-A2 structured highly efficient organic molecules for dye-sensitized solar cells using computational study	38
Theoretical insight into physical characteristics of lead-free perovskites Rb2TlSbX6 (X = Cl, Br, I) for optoelectronic devices	37
Machine learning-driven prediction of organic solar cell performance: a data-centric approach to molecular design	36
Investigation of the deformation behavior and mechanical characteristics of polycrystalline chromium–nickel alloys using molecular dynamics	35
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	32
Essential features for antioxidant capacity of ascorbic acid (vitamin C)	30
Improving the antioxidant activity of natural antioxidant honokiol by introducing the amino group	30
Investigating a nickel-decorated fullerene for adsorbing tespa anticancer: drug delivery assessments	29

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	28
Identification of potential human targets for epigallocatechin gallate through a novel protein binding site screening approach	28
Computable properties of selected monomeric acylphloroglucinols with anticancer and/or antimalarial activities and first-approximation docking study	28