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 2021-11-01 to 2025-11-01.)
ArticleCitations
Tautomerism of herbicides metribuzin, diclosulam and clethodim: evaluation of different parameters for structure assignation287
Chemo- and regioselective controlled synthesis and thermal analysis characterization of trifluoromethyl polypyrazoles271
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)197
Visible-light-mediated synthesis, NMR analysis and X-ray crystal structure of dihydrocyclobuta[b]naphthalene-3,8-diones188
Site-differentiated ligand substitutions of the incomplete-cubane type W-Fe-S clusters179
Preparation of cellulose-based carbon aerogel composite zinc oxide nanomaterials and their photocatalytic properties176
Cytotoxic, antimicrobial, and angiogenesis inhibition activity of novel Cobalt(II) complexes of substituted benzimidazole: Molecular docking simulation and Inhibition kinetics139
Green synthesis of benzimidazoles via the palladium catalyzed one-pot reductive coupling of nitroarylamines with nitriles119
Novel nonsymmetrically benzimidazolium salts and their silver(I)-N-heterocyclic carbene complexes: Synthesis, DFT study and Anticancer activities118
Isolation and identification of sesquiterpenes from the aerial parts of Chloranthus japonicus and their chemosensitizing activities on U2 OS cells114
Crystalline aloe-emodin reduce β-amyloid-induced toxicity in Caenorhabditis elegans with visualization of ingestion112
Facile synthesis of substituted 2-styrylnaphthyridine derivatives via sp3 C-H functionalization under mild conditions and their antimicrobial activity and Electrochemical properties108
Small molecule N-heteroatomic fluorophores: Bridging chemistry, principles and photophysical properties for biomedical applications107
Assessment of VO2+ complexes with 6-(azouracil)-1‑hydroxy-3-methylbenzene as anti-cancer, anti-diabetes, and antioxidants, supported by DFT and molecular docking approach100
Influence of cation size on the self-assembly of gold bis(dithiolate) complexes: From discrete cations to 1D coordination polymers96
Synthetic modifications of therapeutically relevant pre-assembled cucurbitacins: Synthetic strategies and structure-activity relationships96
Construction of cucurbit[8]uril-based metal supramolecular framework for efficient iodine adsorption96
Noncovalent interactions and electron transfer between 1,3,5-trinitro-1,3,5-triazinane and Al3O3−95
Exploring the electronic and NLO properties of hydrazinylthiazoles based carboxylates: Synthesis, spectroscopic and DFT studies95
Pyrene aroylhydrazone-based Pd(II) complexes for DNA/protein binding, cellular imaging and in vitro anticancer activity via ROS production94
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 SIRT194
Investigations on synthesis, growth, crystal structure, thermal, Dielectric and Terahertz Transmission properties of Organic NLO Crystal : (2-(2-hydroxy-3-methoxystyryl)-1-methylquinolinium-4-methylbe92
Designing isoquinoline-based orange emissive Ir(III) complexes featuring different auxiliary ligands for solution-processed OLEDs91
Nanostructured hexagonal S-doped CeO2 for effective Rh-B and MB dye degradation89
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 biolog88
A novel cocrystal of indole-3-propionic acid and nicotinamide: Structure design, preparation, characterization and preliminary physiochemical properties evaluation87
Photophysical analysis and Judd–Ofelt calculation of Eu (III) complexes: Influence of various neutral ligands on luminescent properties86
Novel Zinc and Vanadium (V) Hydroquinonate Complexes: Synthesis and Biological Solution Evaluation85
Exploration of modified β-cyclodextrin compounds as enhanced eco-friendly and easily accessible corrosion inhibitors for carbon steel in hydrochloric acid85
Room temperature palladium-catalyzed synthesis of novel unsymmetrical diamide scaffolds containing moieties of α-ketoester as potential antibacterial, antifungal and anticancer agents85
Investigation on the pharmacological profile for new synthesized bis heterocyclic analogs containing nitrogen atom as anti-cancer therapy target83
Effect of the bifunctionalization of aminomethylphosphonic acid on the structural, electronic, vibrational, thermodynamic and antioxidant activity: Microwave-assisted synthesis, Density Functional The82
Development of therapeutic deep eutectic solvent with anti-oxidant and anti-microbial properties for potential pharmaceutical applications82
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)82
Synthesis, single crystal, in-silico and in-vitro assessment of the thiazolidinones81
The effect of halo-substituents on physical properties based on 1,3,5-triarylbenzenes: Synthesis, crystal structure and Hirshfeld surface81
Novel Schiff base decorated cyclotriphosphazene chemosensors for Fe and Cu ions detection81
Experimental and theoretical investigation of structure-magnetic properties relationships in a new heteroleptic one-dimensional triple bridged azido/acetato/DMSO copper (II) coordination polymer79
A water-soluble indole-based dual-channel fluorescence sensor for sulfur dioxide and human serum albumin detection76
Study on the zinc ions binding to human lactoferrin76
Homogeneous and heterogeneous ionic liquids catalyze CO2 cycloaddition reaction76
One-pot synthesis of diverse isoindolobenzoxazinone and isoindoloquinazolinone derivatives through a transition metal-free cascade cyclization75
The synthesis of quaternary N-alkyl tropinium cationic surfactants and study on their properties: effect of temperature, hydrophobic chain length and anions75
Novel tetradentate N2O2 water-soluble Schiff Base and its Al(III) complex: Synthesis, structural characterization, and correlations between structure and stability against hydrolysis75
New naphthoquinones isolated from the Arnebia euchroma (Royle) Johnst. and their anti-proliferative activities in HaCaT cells75
Novel anti-breast cancer agents of phenylazopyrazole derivatives: Design, synthesis, Topo IIα inhibitors with potential cytotoxic activity, docking, toxicity and ADME studies75
Construction of covalent triazine frameworks (CTFs) based on imine bonds for efficient adsorption of Hg2+ from water74
A computational study on the second-order nonlinear optical response of a new unsymmetrical oxovanadium complex74
Two dual-functional Zn-MOFs with fluorescent sensing of biomarker 3-nitrotyrosine and proton conduction74
A novel triphenylamine-furan hydrazone-based sensing of Cu2+ ions and imaging in cancer cells74
Corrosion inhibition performance of rapeseed meal refluxed and ultrasonic extracts on cold rolled steel in hydrochloric acid medium: combining experimental with theoretical insights74
Discovery of novel dual acetylcholinesterase and butyrylcholinesterase inhibitors using machine learning and structure-based drug design73
Experimental and computational studies of organic 4-[[(4-chlorophenyl)imino]methyl]phenol single crystals for optic and biological applications73
Influence of methyl substituents on the conformational stability of Si3N3(CH3)6: molecules first principles and FT-IR matrix isolation study73
An insight into the recent developments in anti-infective potential of indole and associated hybrids73
A facile and green synthesis of pyrano[2,3-d]pyrimidine derivatives using new Fe3O4/NH2-MIL101(Fe)-SO3H magnetic recoverable heterogeneous nanocatalyst: structural, biological and computational invest73
A carbon quantum dot based on tetramethyl substituted cucurbit[6]uril and 2,7-dihydroxynaphthalene: Selective detection of Fe3+, ClO−and I−72
T-shaped CH···π and antiparallel π···π interactions of metronidazole benzoate and phenyl supporting paddle-wheel manganese(II) and zinc(II) carboxylate complexes: Structural, spectroscopic, and theore72
Green synthesis of novel bis structure of (Carbamothioyl) oxalamide derivatives as corrosion inhibitors for copper in 3.5% NaCl; experimental and theoretical investigation72
Effect of Graphene Content on the Electrochemical and Dielectric Properties of Metallopolymer-Based Composites72
Isatin-semicarbazone linked acetamide 1,2,3-triazole hybrids: Synthesis, antimicrobial evaluation and docking simulations71
Versatile biological activities of thiosemicarbazones and their metal complexes71
Novel thiadiazol derivatives; design, synthesis, biological activity, molecular docking and molecular dynamics71
Conformational stability, quantum computational (DFT), vibrational, electronic and non-covalent interactions (QTAIM, RDG and IGM) of antibacterial compound N-(1-naphthyl)ethylenediamine dihydrochlorid71
One-pot multicomponent synthesis and antimicrobial evaluation of steroidal benzo[4,5]imidazo[1,2-a]pyrimidines with hemolytic assay and molecular docking studies71
Synthesis, characterization of new heterocyclic compound: pyrazolyl hydrazino quinoxaline derivative: 3-[5-(hydroxy1methyl)-1-phenylpyrazol-3-yl]-2-[2, 4, 5-trimethoxybenzylidine] hydrazonyl-quinoxali70
Facile synthesis, pharmacological and In silico analysis of succinimide derivatives: An approach towards drug discovery70
Two new multifunctional coordination polymers based on N-heterocyclic carboxylic acid ligand: Syntheses, structures and properties69
Synergistic behaviour of silatrane functionalized perylene diimide dye and carbon quantum dots for enhancing photovoltaic performance69
Experimental proof for σ and π-hole driven dual pnicogen bonding in phosphoryl chloride-nitromethane heterodimers: A combined matrix isolation infrared and ab initio computational studies69
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