OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Molecular Modeling is 27. 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 2021-02-01 to 2025-02-01.)

Article	Citations
Solvent effects on host-guest residence time and kinetics: further insights from metadynamics simulation of Toussaintine-A unbiding from chitosan nanoparticle	157
Spirothienoquinoline-based acceptor molecular systems for organic solar cell applications: DFT investigation	73
Study the nature of interaction between 5-Fluorouracil anti-cancer drug and borospherene	66
A theoretical study to the loliolide molecule and its isomers: a study by circular dichroism, QTAIM, and NMR theoretical methods	52
Molecular insights of anti-diabetic compounds and its hyaluronic acid conjugates against aldose reductase enzyme through molecular modeling and simulations study—a novel treatment option for inflammat	50
The Conversation on Non-Covalent Interactions: an introduction	43
Molecular screening of glycyrrhizin-based inhibitors against ACE2 host receptor of SARS-CoV-2	41
Influence of elemental composition on structural, thermal and hydration behavior of gold-silver bimetallic nanoparticles	41
Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment	40
Study of the conformation and hydrogen bonds of the p-tetrasulfonatothiacalix[4]arene pentasodium salt by vibrational spectroscopy and DFT	40
Theoretical prediction on photoelectric and supramolecular properties of benzoquinone-tetrathiafulvalene macrocyclic molecules	39
Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties	39
Structure and dynamics analysis of multi-domain putative β-1,4-glucosidase of family 3 glycoside hydrolase (PsGH3) from Pseudopedobacter saltans	39
DFT-based computational investigation of the structural, electronic, and thermoelectric properties of transition-metal hydride VH2	37
Correction to: Formation of phosphorus monoxide through the P(4S) + O2(3Σ−) → O(3P) + PO(2Π) reaction	37
Constructing, in silico, molecular self-aggregates and micro-hydrated complexes of oxirene and thiirene	36
Retraction Note: The ability of twisted nanographene for removal of Pb2+, Hg2+ and Cd2+ ions from wastewater: Computational study	36
Interaction of CO, CO2, CSO, H2O, N2O, NO, NO2, O2, ONH, and SO2 gases onto BNNT(m,n)_x, (m = 3, 5, 7; n = 0, 3, 5, 7; x = 3–9)	35
Elementary reactions for glycine production in hot and dense interstellar media from $$\text {CH}_{3}\text {COOH}$$, HCOOH, and $$\text {NH}_{2}\text {CH}$$	35
Effect of bismuth on the microstructural evolution and properties of single-crystal Fe during rolling: a molecular dynamics study	33
Prediction of ADN/ANF cocrystal and its theoretical properties	32
Prediction of endohedral borafullerenes X@B32C36 (X = CH4, BH4−, H2O, and NH3) with a B32C36 shell isovalent with C60	31
Computational insight into the formation of cation-π/cation-lone pair complexes between 3d-metal (II) ions and furan	30
Solvent influence on the optical absorption, frontier molecular orbitals, and electronic structure of 1-bromo adamantane	28
Molecular dynamics simulation of minor Zr addition on short and medium-range orders of Cu-Zr metallic glass	27

Structural stability, elasticity, thermodynamics, and electronic structures of L12-type Ni3X (X = Al, Ti, V, Nb) phases under external pressure condition	27
Capture of acidic gas molecules in metallic nanopillar array surfaces	27