Journal of Molecular Structure

Papers
(The H4-Index of Journal of Molecular Structure is 69. 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 2021-10-01 to 2025-10-01.)
ArticleCitations
Tautomerism of herbicides metribuzin, diclosulam and clethodim: evaluation of different parameters for structure assignation279
New degradable PCL/thiazole composite for biological applications; characterization and spectroscopic studies266
Crystalline aloe-emodin reduce β-amyloid-induced toxicity in Caenorhabditis elegans with visualization of ingestion193
Chemo- and regioselective controlled synthesis and thermal analysis characterization of trifluoromethyl polypyrazoles181
Reactions of Ru3(CO)12 with 1,5-bis(diphenylphosphino)pentane: Synthesis, characterization, crystal structure, Hirshfeld surface and QTAIM Analysis of Ru3(CO)10(µ-dpppe)171
Visible-light-mediated synthesis, NMR analysis and X-ray crystal structure of dihydrocyclobuta[b]naphthalene-3,8-diones156
Site-differentiated ligand substitutions of the incomplete-cubane type W-Fe-S clusters137
Isolation and identification of sesquiterpenes from the aerial parts of Chloranthus japonicus and their chemosensitizing activities on U2 OS cells132
Facile synthesis of substituted 2-styrylnaphthyridine derivatives via sp3 C-H functionalization under mild conditions and their antimicrobial activity and Electrochemical properties118
A water-soluble indole-based dual-channel fluorescence sensor for sulfur dioxide and human serum albumin detection115
Assessment of VO2+ complexes with 6-(azouracil)-1‑hydroxy-3-methylbenzene as anti-cancer, anti-diabetes, and antioxidants, supported by DFT and molecular docking approach114
Small molecule N-heteroatomic fluorophores: Bridging chemistry, principles and photophysical properties for biomedical applications106
Synthetic modifications of therapeutically relevant pre-assembled cucurbitacins: Synthetic strategies and structure-activity relationships105
Preparation of cellulose-based carbon aerogel composite zinc oxide nanomaterials and their photocatalytic properties103
A novel orange red emitting Li2Ba3(P2O7)2:VO2+ nanophosphor for high CRI LED applications using wet-chemical synthesis100
pH-induced structural variations of two new Mg(II)-PDA complexes: experimental and theoretical studies96
Cytotoxic, antimicrobial, and angiogenesis inhibition activity of novel Cobalt(II) complexes of substituted benzimidazole: Molecular docking simulation and Inhibition kinetics96
Metal-organic hybrids of tin(IV) with tuneable band gap: Synthesis, single crystal X-ray structural, BVS and Z-scan studies of 1-methylimidazolinium hexahalostannate(IV)93
Unexplored σ-hole and π-hole interactions in (X2CY)2 complexes (X = F, Cl; Y = O, S)93
Green synthesis of benzimidazoles via the palladium catalyzed one-pot reductive coupling of nitroarylamines with nitriles91
Novel nonsymmetrically benzimidazolium salts and their silver(I)-N-heterocyclic carbene complexes: Synthesis, DFT study and Anticancer activities91
Development of therapeutic deep eutectic solvent with anti-oxidant and anti-microbial properties for potential pharmaceutical applications90
Noncovalent interactions and electron transfer between 1,3,5-trinitro-1,3,5-triazinane and Al3O3−90
Exploring the electronic and NLO properties of hydrazinylthiazoles based carboxylates: Synthesis, spectroscopic and DFT studies89
Construction of cucurbit[8]uril-based metal supramolecular framework for efficient iodine adsorption89
Coumarin linked heterocyclic hybrids: A promising approach to develop multi target drugs for Alzheimer's disease86
Sonochemical replacement of C-3 hydrogen of indole by a pyridine ring: Docking, synthesis and in vitro evaluation of 3-(6-aryl pyridin-2-yl)indoles against SIRT186
A precise flexible printed biosensor based on graphene ink decorated with N-doped graphene quantum dots85
Green synthesis and characterization studies of biogenic zirconium oxide (ZrO2) nanoparticles for adsorptive removal of methylene blue dye85
The synthesis of quaternary N-alkyl tropinium cationic surfactants and study on their properties: effect of temperature, hydrophobic chain length and anions85
Experimental and theoretical examinations of triazole linked saccharin derivatives as organic corrosion inhibitors for mild steel in hydrochloric acid84
Investigation of HPW/SBA-15/PAni nanocomposite as a new heterogeneous catalyst in the ultrasound-assisted oxidative desulfurization process: Experimental, Statistical analysis and optimization84
Synthesis, spectral characterization, crystal structure and catalytic activity of a novel dioxomolybdenum Schiff base complex containing 4-aminobenzhydrazone ligand: A combined experimental and theore84
Ratiometric fluorescence sensing of hypochlorite ion by dansyl hydrazine - Spectroscopic and TD-DFT studies81
The tendency of the charge transfer system, derived from chloranilic acid and 2-amino-2-(hydroxymethyl)-1,3-propanediol towards copper(II) complex-formation: characterization, anion impact, and biolog81
Ultrasonic assisted reverse micelle synthesis of a novel Zn-metal organic framework as an efficient candidate for antimicrobial activities79
A novel thermally-activated delayed fluorescent probe based on hydroxyl as identify group for detection of iron ions79
Designing isoquinoline-based orange emissive Ir(III) complexes featuring different auxiliary ligands for solution-processed OLEDs78
Corrigendum to “Computational Drug Design and Synthesis of Novel Compounds against Enzymatic Targets Involved in Urinary Disorders” [Journal of Molecular Structure, 1349(Part 2) (2026), 143715]76
New naphthoquinones isolated from the Arnebia euchroma (Royle) Johnst. and their anti-proliferative activities in HaCaT cells76
Adsorption of Pb(II) ions from aqueous solutions by magnetite (Fe3O4) nanoparticles functionalized with two different Schiff base ligands76
Nanostructured hexagonal S-doped CeO2 for effective Rh-B and MB dye degradation76
Investigations on synthesis, growth, crystal structure, thermal, Dielectric and Terahertz Transmission properties of Organic NLO Crystal : (2-(2-hydroxy-3-methoxystyryl)-1-methylquinolinium-4-methylbe76
Conformational stability, quantum computational (DFT), vibrational, electronic and non-covalent interactions (QTAIM, RDG and IGM) of antibacterial compound N-(1-naphthyl)ethylenediamine dihydrochlorid75
Pyrene aroylhydrazone-based Pd(II) complexes for DNA/protein binding, cellular imaging and in vitro anticancer activity via ROS production75
A novel cocrystal of indole-3-propionic acid and nicotinamide: Structure design, preparation, characterization and preliminary physiochemical properties evaluation74
Trinuclear nickel (II) string complexes and copper (II) coordination polymer with pyrazine modulated unsymmetrical dipyridylamino ligand: Synthesis, structure and bioactivity properties with molecular73
Photophysical analysis and Judd–Ofelt calculation of Eu (III) complexes: Influence of various neutral ligands on luminescent properties73
Crystal structure and photo-physical properties in a perovskite–type semiconducting hybrid phase: {(m-C6H7N2O2)2CdCl4}n73
Synthesis, characterization of new heterocyclic compound: pyrazolyl hydrazino quinoxaline derivative: 3-[5-(hydroxy1methyl)-1-phenylpyrazol-3-yl]-2-[2, 4, 5-trimethoxybenzylidine] hydrazonyl-quinoxali72
Structural and photophysical properties of two-dimensional lead bromide hybrid perovskite (C8H17NH3)2PbBr472
Exploration of modified β-cyclodextrin compounds as enhanced eco-friendly and easily accessible corrosion inhibitors for carbon steel in hydrochloric acid72
Novel Zinc and Vanadium (V) Hydroquinonate Complexes: Synthesis and Biological Solution Evaluation72
In-situ grown MXene@PDA/MOF composites constructed electrochemical sensor for detecting trace l-cysteine72
Investigation on the pharmacological profile for new synthesized bis heterocyclic analogs containing nitrogen atom as anti-cancer therapy target72
Green synthesis of novel bis structure of (Carbamothioyl) oxalamide derivatives as corrosion inhibitors for copper in 3.5% NaCl; experimental and theoretical investigation72
Homogeneous and heterogeneous ionic liquids catalyze CO2 cycloaddition reaction72
Novel 1,3,4-oxadiazole-2- thiol derivatives: Unlocking the therapeutic potential as anti-inflammatory and anticancer agents72
A new zero-dimensional (0D) hybrid bismuth (III) halide: Synthesis, crystal structure, thermal analysis, photophysical properties and DFT calculations71
Quinoline-1,2,3-triazole hybrids: Design, synthesis, antimalarial and antimicrobial evaluation71
Synthesis of tamsulosin precursor through palladium nanocatalytic hydrogenolysis: Crystal structure, DFT analysis, and ADME studies71
Free radical scavenging behaviour of the plant-beneficial secondary metabolite 2,4-diacetylphloroglucinol derivatives under physiological conditions: A joint experimental and theoretical study71
Room temperature palladium-catalyzed synthesis of novel unsymmetrical diamide scaffolds containing moieties of α-ketoester as potential antibacterial, antifungal and anticancer agents71
Alcohol-bridged dinuclear dysprosium single-molecule magnets71
Structural development of curcumin: A natural product arsenal for diverse therapeutic targets- seizing opportunities through serendipity and rational design71
A computational study on the second-order nonlinear optical response of a new unsymmetrical oxovanadium complex71
Aggregation behaviour of paraffin molecules with different branched distributions during crude oil gelling: A molecular dynamics study70
Synthesis, luminescence properties and computation studies of two-coordinate N-heterocyclic carbene (NHC) copper(I) complexes bearing quinoline derivatives as ligands69
Influence of methyl substituents on the conformational stability of Si3N3(CH3)6: molecules first principles and FT-IR matrix isolation study69
Electrochemical, photocatalytic and biological investigation of carbaldehyde derived azo dye ligand and its Co(II), Ni(II), Cu(II) complexes69
Influence of molecular architecture on biphenyl self-assemblies: Mesomorphic behaviour and computational aspects69
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