Journal of Molecular Structure

Article	Citations
Two new Zn(II) and Cd(II) coordination polymers derived from 1,3,5-tris(3-carbonylphenyloxy)benzene and 4,4′-bis(imidazolyl)biphenyl ligands: Syntheses, structure and luminescent sensing of antibiotic	270
Tautomerism of herbicides metribuzin, diclosulam and clethodim: evaluation of different parameters for structure assignation	252
Synthesis, biological activities and theoretical studies of a new macroacyclic Schiff base ligand and its related Co(II), Ni(II), and Cu(II) complexes: The X-ray crystal structure of the Co(II) comple	171
Synthesis, crystal structure and DFT study of ethyl (3aR,7R,7aR)-2,2-dimethyl-7-((methylsulfonyl)oxy)-3a,6,7,7a-tetrahydrobenzo[d][1,3]dioxole-5-carboxylate	170
Evaluation of gradient boosting and deep learning algorithms in dimuon production	150
Probing the Fermi resonance of pyridine surrounded by hydrogen bonding network by density functional theory	133
Solid-form screening and absolute structure determination of antithrombotic diastereomers S007–867 and S007–1175	129
New degradable PCL/thiazole composite for biological applications; characterization and spectroscopic studies	120
Synthesis of spirobifluorene derivatives via metal catalyzed C N and C C cross couplings: useful substrate for cadmium ion sensing	115
Inhibitory effects of phenylpropanoids and lignans isolated from the bark of Cinnamomum cassia L. on soluble epoxide hydrolase: Spectroscopic, kinetic, molecular docking, and molecular dynamics studie	111
Zn(II) complexes with pyridyl-based 1,3-selen/thiazolyl-hydrazones: A comparative study	111
Stereo and regioselective synthesis, structural elucidation and antibacterial activity of novel spiropyrrolidine embedded with two units of oxindoles	102
Chemical kinetic properties of HNgF → HF + Ng (Ng = Ar, Kr, Xe, and Rn) reactions: An example of fortuitous cancelling of relevant relativistic effects	97
Improved singlet oxygen generation of axially ruthenium(II) complex substituted silicon(IV) phthalocyanine by sono-photochemical studies	97
Synthesis of novel substituted quinoline derivatives as diabetics II inhibitors and along with their in-silico studies	97
Tautomer distributions of N-acetyl-D-glucosamine in the condition of commonly utilized solvents and catalysts for biorefinery: NMR study	90
Rational design and synthesis of organic-inorganic hexavanadate hybrids with p-halogenated benzoyl ligands	89
Crystal structure and photo-physical properties in a perovskite–type semiconducting hybrid phase: {(m-C6H7N2O2)2CdCl4}n	88
Antileishmanial activity of 3,4,5-trisubstituted isoxazoles by interaction with Leishmania amazonensis plasma membrane	88
Reactivity of hemilabile 2-pyridylselenolate ligand towards [NiCl2(dppe)]: Combined experimental and theoretical study	88
Crystalline aloe-emodin reduce β-amyloid-induced toxicity in Caenorhabditis elegans with visualization of ingestion	86
Keto-enol tautomerism, spectral (infrared, Raman and NMR) studies and Normal coordinate analysis of 4-Methyl-2-hydroxyquinoline using quantum mechanical calculations	86
RETRACTED: Two new Cd(II) coordination polymers: Luminescent, photocatalytic properties and application values on children bronchopneumonia	86
Chemo- and regioselective controlled synthesis and thermal analysis characterization of trifluoromethyl polypyrazoles	85
Crafting copper complexes of variable nuclearity and coordination geometry through solvent tailoring: Unveiling novel structure, magnetic insight and computational marvels	85

Synthesis of 2,3-dihydroxy-3-(N-substituted carbamoyl)propylphosphonic acid derivatives as hybrid DOXP-fosmidomycin analogues	84
Binaphthanol-derived emitters with aggregation-induced emission, acidochromic and chiral optical properties	84
Tuning the fluorescence emission of water-stable CsPb(Br/I)3 perovskite nanocrystal probes for naked-eye visual detection of mercury ion	84
Synthesis and characterization of aza[7]helicenes	83
Isatin derived morpholine and piperazine derivatives as acetylcholinesterase inhibitors	83
Regio- and stereoselective synthesis of dispiropyrrolizidines through 1,3-dipolar cycloaddition reaction: Inhibition of KRAS expression	82
Easy obtention of tin(II) complexes by using semicarbazones in their hydrochloride forms	82
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)	81
Spectroscopic and microscopic studies of Co, Ce, and Pd containing gamma-alumina as catalysts for cyclohexene oxidation	81
A novel triphenylamine-furan hydrazone-based sensing of Cu2+ ions and imaging in cancer cells	79
Molecular structure, quantum chemical and spectroscopic properties of 2,6–dibromonaphthalene by density functional theory calculations	79
Synthesis, crystal structure and metal ion sensing ability of novel 4-amino-3-nitroso-2H-chromen-2-one: Interaction studies with calf thymus-DNA	79
Synthesis, Structure and DNA-binding Property of a 14 Nuclear Silver(I) Ferrocenylacetylide Cluster	76
Visible-light-mediated synthesis, NMR analysis and X-ray crystal structure of dihydrocyclobuta[b]naphthalene-3,8-diones	76
Site-differentiated ligand substitutions of the incomplete-cubane type W-Fe-S clusters	75
Corrigendum to ‘Synthesis, molecular docking, anti-cancer activity, and in-silico ADME analysis of novel spiroacenaphthylene pyrrolizidine derivatives’	73
Isolation and identification of sesquiterpenes from the aerial parts of Chloranthus japonicus and their chemosensitizing activities on U2 OS cells	72
Facile synthesis of substituted 2-styrylnaphthyridine derivatives via sp3 C-H functionalization under mild conditions and their antimicrobial activity and Electrochemical properties	72
Preparation and solid-state characterization of two novel berberine chloride cocrystals with benzene derivatives	72
A water-soluble indole-based dual-channel fluorescence sensor for sulfur dioxide and human serum albumin detection	71
Structural (X-ray), spectroscopic (FT-IR, FT-Raman) and computational (DFT) analysis of intermolecular interactions in 1H-indazole-3-carbaldehyde	70
Qualitative and semi-quantitative phase analysis of TiO2 thin layers by Raman imaging	70
Optical properties of transition metals complex films derived from hydrazone oxime for optoelectronic devices	70
Fabricating efficient SnO2/hydrochar heterojunction visible light photocatalyst for Cr(VI) reduction	70
Two unique M-MOFs (M:Zn, Mn) based on various metal-oxygen chains for good sensitivity sensing and magnetic properties	70
Y-shape pyridine-based D-π-A chromophores for improved nonlinear optical properties and optical limiting in polyurethanes	70
Experimental, spectroscopic analysis, DFT and molecular docking studies of pyridine based biologically active anti-fungal drug derivative of para-benzoquinone and benzimidazole	70
Isostructural Hg(II) halide coordination polymers: A comparison of powder XRD, IR, emission and Hirshfeld Surface Analysis	69
Effect of phase of NiS loaded on two-dimensional CdS nanosheets on photocatalytic hydrogen evolution	69
Synthesis and characterization of cinnamic acid based glyceride and its application for developing self-nanoemulsifying drug delivery system for curcumin oral delivery	69
Synthesis, anti-proliferative activity, gene expression, docking and DFT investigation of novel pyrazol-1-yl-thiazol-4(5H)-one derivatives	69
Small molecule N-heteroatomic fluorophores: Bridging chemistry, principles and photophysical properties for biomedical applications	69
Synthesis, characterization of new heterocyclic compound: pyrazolyl hydrazino quinoxaline derivative: 3-[5-(hydroxy1methyl)-1-phenylpyrazol-3-yl]-2-[2, 4, 5-trimethoxybenzylidine] hydrazonyl-quinoxali	69
Novel nonsymmetrically benzimidazolium salts and their silver(I)-N-heterocyclic carbene complexes: Synthesis, DFT study and Anticancer activities	68
Growth dynamics of sodium nitrate incorporated acetamide crystal'sbiomedicinal profile: Anticancer, antidiabetic, antioxidant activities	68
Editorial Board	68
New naphthoquinones isolated from the Arnebia euchroma (Royle) Johnst. and their anti-proliferative activities in HaCaT cells	68
Effect of binding pockets on the kinetics and thermodynamics of Diels-alder reaction in cucurbit-Uril family	68
Regioselective synthesis of spirooxindole-pyrolidine via (GAP) chemistry process: Experimental and DFT study	68
Green synthesis of benzimidazoles via the palladium catalyzed one-pot reductive coupling of nitroarylamines with nitriles	68
Synthesis, configurational analysis and antiviral activities of novel diphenylacrylic acids with caffeic acid as the lead compound	68
Synthesis, structural-spectral characterization and theoretical studies of Pyridinium-4-carbohydrazide (2R,3R)-2,3-dihydroxybutanedioate	67
Editorial Board	67
Structural conformation and coordination architecture investigation in the solvent induced cis Cu(II) complex containing fluorine-substituted β-diketonate ligand	66
Synthesis, single crystal, in-silico and in-vitro assessment of the thiazolidinones	66
Comments on “Investigations on a novel biologically active organic molecule of 5-Chloro-1-(4-piperidyl)-2-benzimidazolinone by spectroscopic, molecular docking, and quantum chemical approach”	66
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 studies	65
Construction of cucurbit[8]uril-based metal supramolecular framework for efficient iodine adsorption	65
Noncovalent interactions and electron transfer between 1,3,5-trinitro-1,3,5-triazinane and Al3O3−	65
A colorimetric and turn-on fluorescent sensor for rapid and selective detection of Fe3+ ion based on azo compound of 4-((4-(dimethylamino) phenyl)diazenyl)-N-(pyridin-2-yl)benzamide	65

Development of therapeutic deep eutectic solvent with anti-oxidant and anti-microbial properties for potential pharmaceutical applications	65
Self-assembly of semiconductor quantum dots with porphyrin chromophores: Energy relaxation processes and biomedical applications	64
Synthesis, single crystal X-ray analysis and vibrational spectral studies of 3,4-di(1H-indol-3-yl)-1H-pyrrole-2,5‑dione	64
A homochiral Nickel(II) complex [Ni(P'N)2]Cl2: Synthesis, characterization, crystal structure, luminescence, DFT and Hirshfeld surface studies	64
Exploring the electronic and NLO properties of hydrazinylthiazoles based carboxylates: Synthesis, spectroscopic and DFT studies	64
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 SIRT1	64
In-situ grown MXene@PDA/MOF composites constructed electrochemical sensor for detecting trace l-cysteine	64
Computational studies, synthesis, in-vitro binding and transcription analysis of novel imidazolidine-2,4‑dione and 2-thioxo thiazolidine-4-one based glitazones for central PPAR-γ agonism	63
Study on the zinc ions binding to human lactoferrin	63
A new zero-dimensional (0D) hybrid bismuth (III) halide: Synthesis, crystal structure, thermal analysis, photophysical properties and DFT calculations	63
Experimental and theoretical investigation of cyclohexane halogenation catalysed by mono- and trinuclear Cu(II) complexes	63
Structures, functionality, and catalytic performance of H2abda-based coordination polymers	62
An insight into the recent developments in anti-infective potential of indole and associated hybrids	62
Design, Synthesis, Characterization and Biological Evaluation of 2H-Chromene Based [1,2-c]pyrazolone Derivatives as Promising Anticancer Agents: In silico Computational Studies	62
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 biolog	61
Structural development of curcumin: A natural product arsenal for diverse therapeutic targets- seizing opportunities through serendipity and rational design	61
New Schiff base ligands and their homoleptic Co(II)/Cu(II) complexes: synthesis, characterization and photocatalytic properties for degradation of methylene blue	61
Experimental and computational investigation of a novel organic cation hexachlorostannate (IV) material (CHNO)(SnCl)	61
Effect of the bifunctionalization of aminomethylphosphonic acid on the structural, electronic, vibrational, thermodynamic and antioxidant activity: Microwave-assisted synthesis, Density Functional The	61
Water adsorption and framework evolution in AlPO4-5: An infrared spectroscopic study	61
Synthesis, crystal structure, DFT and Hirshfeld surface analysis of Ni(II) complexes: Precursor for nickel sulfide nanoparticles	61
Magnetic Fe3O4 nanoparticles in melamine-based ternary deep eutectic solvent as a novel eco-compatible system for green synthesis of pyrido[2,3-d]pyrimidine derivatives	61
Facile synthesis, pharmacological and In silico analysis of succinimide derivatives: An approach towards drug discovery	61
Crystal structure, powder X-Ray diffraction, Hirshfeld, thermal, Infrared-Raman studies, and symmetry analysis of the relationship between the novel tetragonal [(CH3)4N]2SiF6 and the cubic Fm3m antifl	59
Exploration of modified β-cyclodextrin compounds as enhanced eco-friendly and easily accessible corrosion inhibitors for carbon steel in hydrochloric acid	59
Synthesis of polysubstituted spiroazepines via [4 + 3] annulation reaction of ninhydrin-derived Morita−Baylis−Hillman carbonates with 1‑heterodienes	59
Synthesis, spectral characterization, crystal structure and catalytic activity of a novel dioxomolybdenum Schiff base complex containing 4-aminobenzhydrazone ligand: A combined experimental and theore	59
Isatin-semicarbazone linked acetamide 1,2,3-triazole hybrids: Synthesis, antimicrobial evaluation and docking simulations	59
Characterization and luminescence properties of Eu3+ doped BaCO3 nanoparticles synthesized by autocombustion method	58
In situ reduction and self-alignment of reduced graphene oxide/poly(vinylidene fluoride) composite films: Toward high dielectric constant and suppressed loss	58
Biological activity evaluation and molecular docking studies of newly synthesized phenylamino derivatives	58
Enhancing photocatalytic dye degradation efficiency through the utilization of shock wave effects on neodymium oxide (Nd2O3)	58
FT-IR, UV–Vis, density functional theory and molecular docking studies on 3,7,11,15-Tetramethyl-2hexadecen-1-ol	58
Design, molecular docking and antimicrobial assessment of newly synthesized p-cuminal-sulfonamide Schiff base derivatives	58
Synthesis, characterization, non-linear optical and DNA binding properties of a Schiff base ligand and its Cu(II) and Zn(II) complexes	58
One-pot multicomponent synthesis and antimicrobial evaluation of steroidal benzo[4,5]imidazo[1,2-a]pyrimidines with hemolytic assay and molecular docking studies	57
The effect of phosphoric acid on the properties of activated carbons made from Myrtus communis leaves: Textural characteristics, surface chemistry, and capacity to adsorb methyl orange	57
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)	57
Modified pyrido[2,3-d]pyrimidin-4(3H)-one derivatives as EGFRWT and EGFRT790M inhibitors: Design, synthesis, and anti-cancer evaluation	57
A novel orange red emitting Li2Ba3(P2O7)2:VO2+ nanophosphor for high CRI LED applications using wet-chemical synthesis	57
Benzothiazole-based D-A-D type dichroic dyes for dimming devices	57
One pot facile synthesis of flavanoidal oxadiazinanones: In vitro antibacterial activity, docking and MD simulation using DNA gyrase	57
Novel Schiff base decorated cyclotriphosphazene chemosensors for Fe and Cu ions detection	57
Preparation of cellulose-based carbon aerogel composite zinc oxide nanomaterials and their photocatalytic properties	57
Quinoline-1,2,3-triazole hybrids: Design, synthesis, antimalarial and antimicrobial evaluation	56
Novel Zinc and Vanadium (V) Hydroquinonate Complexes: Synthesis and Biological Solution Evaluation	56
Cytotoxic, antimicrobial, and angiogenesis inhibition activity of novel Cobalt(II) complexes of substituted benzimidazole: Molecular docking simulation and Inhibition kinetics	56
Experimental and computational studies of organic 4-[[(4-chlorophenyl)imino]methyl]phenol single crystals for optic and biological applications	56
Synthesis, crystal structure and thermal properties of energetic complex Ni(Ⅱ) and Cd(Ⅱ) based on bis(5-nitroimino-1,2,4-triazole-3-yl) methane	56
A computational study on the second-order nonlinear optical response of a new unsymmetrical oxovanadium complex	56
Novel 1,3,4-oxadiazole-2- thiol derivatives: Unlocking the therapeutic potential as anti-inflammatory and anticancer agents	55
Sonochemical synthesis of Mn0.5Zn0.5ErxDyxFe2-2xO4 (x ≤ 0.1) spinel nanoferrites: Magnetic and textural investigation	55
Synthesis, quantum mechanical calculations, antimicrobial activities and molecular docking studies of five novel 2,5-disubstituted benzoxazole derivatives	55
New acetophenone scaffolds: Synthesis, antifungal activities, biocompatibility, molecular docking, ADMET analysis and dynamic simulations	54
Green synthesis of novel bis structure of (Carbamothioyl) oxalamide derivatives as corrosion inhibitors for copper in 3.5% NaCl; experimental and theoretical investigation	54
Coal derived carbon dots: A versatile tool for Fe3+ sensing, drug detection and nano seed priming	54
Theoretical study of double antiaromatic structure - cyclo[16]carbon	54
Multi-response luminescent sensor with phenylenediacetic acid and bis-triazole ligand for the detection of Cr(VI), Fe(III) and nitroimidazole antibiotics in aqueous solutions	54
The effect of halo-substituents on physical properties based on 1,3,5-triarylbenzenes: Synthesis, crystal structure and Hirshfeld surface	54
2-azidobenzaldehyde: A versatile scaffold for the generation of N‐heterocyclic compounds	53
Hybrid sulfonyl hydrazone compound containing thiotetrazole: Synthesis, characterization, potential ALS enzyme inhibitor property, and in silico studies	53
Alcohol-bridged dinuclear dysprosium single-molecule magnets	53
Synthesis, crystal structure and Near-infrared luminescence of rare earth metal (YIII, ErIII, HoIII) complexes containing semi-rigid tricarboxylic acid ligand	53
Synthesis, characterization, crystal structure, molecular docking, and biological studies of Cu, Ni and Co metal complexes of pyrazole	53
Magnetically recyclable nano-sized Fe3O4@TiO2 heterogeneous photocatalyst for 2-substituted benzimidazoles synthesis under visible light	53
Experimental and theoretical studies on a salamo-derived biscompartmental ligand and its rare tetranuclear Zn(II) complexes containing solvent effect	52
Synthesis and anti-cancer properties of Pd(II) and Pt(II) coordination compounds of heterocyclic Schiff base ligands	52
Two dual-functional Zn-MOFs with fluorescent sensing of biomarker 3-nitrotyrosine and proton conduction	52
Iodides and polyiodides of l-arginine	52
Synthesis, structural, spectroscopic and thermal studies of a decavanadate complex (C4NH10)4[H2V10O28].2H2O	52
Editorial Board	52
Schiff base-type copper(I) complexes exhibiting high molar extinction coefficients: Synthesis, characterization and DFT studies	52
Synthesis, structure, optical and thermal analysis of the new compound of the new compound organo-metallic (C5H6N)2TeCl6	52
The synthesis of quaternary N-alkyl tropinium cationic surfactants and study on their properties: effect of temperature, hydrophobic chain length and anions	52
DFT calculations of photophysical properties of ethylen-dioxy-thiophen derivatives oligomers with optoelectronic functionalities	51
One-pot synthesis of diverse isoindolobenzoxazinone and isoindoloquinazolinone derivatives through a transition metal-free cascade cyclization	51
First fluorine doping of In2O3 films and its crucial role in enhancing photocatalytic activity	51
Matrix infrared spectroscopic and ab initio investigations of methylamine-CO2 and methylamine-CO2-water complexes	51
Synergistic behaviour of silatrane functionalized perylene diimide dye and carbon quantum dots for enhancing photovoltaic performance	51
Ratiometric fluorescence sensing of hypochlorite ion by dansyl hydrazine - Spectroscopic and TD-DFT studies	51

Synthesis, crystal structure, spectral properties, molecular docking, and Hirshfeld surface analysis of [Ru(bpy)2(NHC)(AN)]+2	51
Synthesis, spectral characterization, DFT-computational analyses on Novel 4-nitrobenzenaminium benzenesulfonate (4NBASA) crystal	51
Analysis of boronic acids containing amino ferrocene by DFT approach and in silico studies	51
Influence of buffer layer on optoelectronic properties of B-Mg co-doped ZnO ultrathin film for high-performance transparent conductor application	51
Spectroscopic, computational and mechanistic studies on regio- and stereoselectivity of the 1,3-dipolar cycloaddition reaction in the synthesis of dispiro[indoline-3,2′-pyrrolidine-3′,3"-indolines] fe	51
Influence of counter ions on supramolecular structures of copper(II) complexes derived from 1,8-naphthalimide tecton	50
Multiple stoichiometric methods combined with FT-IR spectroscopy for screening new medicinal parts from Dictamnus dasycarpus Turcz with pronounced antioxidant potential	50
Electrochemical, photocatalytic and biological investigation of carbaldehyde derived azo dye ligand and its Co(II), Ni(II), Cu(II) complexes	50
Knoevenagel condensation of acetonedicarboxylates with aldehydes	50
Aggregation behaviour of paraffin molecules with different branched distributions during crude oil gelling: A molecular dynamics study	50
A novel dual three and five-component reactions between dimedone, aryl aldehydes, and 1-naphthylamine: synthesis and computational studies	50
Experimental and theoretical investigation of structure-magnetic properties relationships in a new heteroleptic one-dimensional triple bridged azido/acetato/DMSO copper (II) coordination polymer	50
Combined synthetic and solubility aspects of orotate salt of bilastine	50
Synthesis of benzopyrans and evaluation of cytotoxicity against ER-MCF-7 cell lines	50
Synthesis, characterization, theoretical, and antimicrobial studies of indenoquinoxalin-based ligands and their reactions with CuBr(PPh3)3	49
Novel thiadiazol derivatives; design, synthesis, biological activity, molecular docking and molecular dynamics	49
A straightforward synthesis of methylenebisamides from amides and DMSO with a substoichiometric amount of (COCl)2	49
Synthesis, X-ray crystallographic analysis, DFT studies and biological evaluation of triazolopyrimidines and 2-anilinopyrimidines	49
Synthesis, luminescence properties and computation studies of two-coordinate N-heterocyclic carbene (NHC) copper(I) complexes bearing quinoline derivatives as ligands	49
Influence of molecular architecture on biphenyl self-assemblies: Mesomorphic behaviour and computational aspects	49
Experimental and theoretical examinations of triazole linked saccharin derivatives as organic corrosion inhibitors for mild steel in hydrochloric acid	49
Influence of methyl substituents on the conformational stability of Si3N3(CH3)6: molecules first principles and FT-IR matrix isolation study	49
Molecular docking and DFT studies of a series of tetrazole derivatives and computational studies of Fe3O4@Phenyl phosphate creatine	48
A 3D supramolecular network built by tetranuclear Ag(I) clusters: Insights from DFT applications and study of cytotoxicity, oxidative stress in HLCs, MCF-7 cells	48
Doxorubicin-loaded mPEG-pPAd-mPEG triblock polymeric nanoparticles for drug delivery systems: Preparation and in vitro evaluation	48
Fourier transform infrared and Raman spectra of the complex cation diethyldithiocarbamate Cr(III) Di-hydrate, [Cr(DDTC)2(OH2)2]+. UV-Vis spectrum, DFT:B3LYP/6-311G(d, p) structural determination, vibr	48
X-ray crystallography, molecular structure investigation, quantum chemical studies, and molecular dynamic of rheosmin as inhibitors of hemorrhagic Lassa Virus	48
Targeting Mycobacterium Tuberculosis with Azotic-Grafted 3D-Spirochromanone Derivatives: Synthesis, Molecular Docking, and DFT Studies	48
Molecular conjugates of N-substituted 2,4-dichlorophenoxymethyl and 1,3,4-oxadiazole acetamides as potent 15-LOX inhibitors supported with cytotoxicity, ADME, molecular docking studies and DFT calcula	48
A promising platform for the rapid and sensitive sensing of mercury ion and its applications in biological and environmental system	48
Novel tetradentate N2O2 water-soluble Schiff Base and its Al(III) complex: Synthesis, structural characterization, and correlations between structure and stability against hydrolysis	48
Controlled aggregation of unsymmetrical amphiphilic perylene diimide derivative into nanosheets	48
Corrigendum to “Two new 3D cobalt(II) coordination polymers constructed by semi-rigid carboxylic acid ligand: Syntheses, structures and properties” [Journal of Molecular Structure 1319 (2025) 139538]	48
Investigation of charge transfer complexes between luteolin and DNA nucleotides using experimental and computational methods	48
Experimental and computational studies on copper(II) Schiff base complex derived from 4-acetyl-3-methyl-1-phenyl-2-pyrazolin-5-one	47
Enhanced phase transition temperature achieved by CH3/H substitution in Sn-based perovskite	47
Synthesis and characterization of sodium iron pyrophosphate (NaFeP2O7) powder	47
Copper and silver nano-schiff base complexes: Efficient catalysts for triazole synthesis and antimicrobial assessment	47
Effect of sodium dodecyl sulfate on the dielectric and electrical properties of poly (vinylidene fluoride)-zinc ferrite composites	47
Synthesis, spectroscopic characterization, and prevention of carbon steel corrosion in hydrochloric acid of a new bis-isoxazoline-carvone	47
Eu3+-anchoring Zirconium-organic framework for enhancing fluorescence sensing detection sensitivity towards Cr(VI) ions	47
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 theore	47
Synthesis, spectroscopic (FT-IR, UV–visible) study, and HOMO-LUMO analysis of adenosine triphosphate (ATP) doped trivalent terbium	47
Nano-Pd/SiO2 aerogel catalyst prepared via ambient pressure drying process using perlite powder in hydrogenation and cross-coupling reactions	47
Dysprosium (III) Supported on CoFe2O4 MNPs as a Heterogeneous Catalyst for the Selective Oxidation of Sulfides and Synthesis of Symmetrical Disulfides	47
Exploring the polymorphism of selective androgen receptor modulator YK11	46
Efficient synthesis of novel 1, 2, 3-triazole-based diazepam derivatives by click CuAAC reaction: Spectroscopic characterizations and DFT studies	46
Construction, structure, computational and CDT antimicrobial effect studies of novel binuclear manganese(II) mono-salamo complex	46
Exploration of Polyhydroquinoline (PHQ) derivatives for antibacterial effects: Synthesis, biological screening, and in-silico evaluation	46
Analysing and fabricating CoxV1-xSe2 thin film by ultrasonic spray coating method	46
Investigation on the pharmacological profile for new synthesized bis heterocyclic analogs containing nitrogen atom as anti-cancer therapy target	46
Conformational polymorphs and solvates of 1-(6-aminopyridin2-yl)-3-phenylthiourea	46
Temperature-dependent IR and dielectric properties, and DFT calculations (FMOs and ELF), of 2-amino-3-nitropyridinium hydrogen sulfate monohydrate	46
A green synthesis, DFT calculations, and molecular docking study of some new indeno[2,1-b]quinoxalines containing thiazole moiety	46
Integrated computational and experimental approaches to identify new papain-like protease inhibitors	46
Free radical scavenging behaviour of the plant-beneficial secondary metabolite 2,4-diacetylphloroglucinol derivatives under physiological conditions: A joint experimental and theoretical study	45
A red emission tetraphenyl ethylene-fused rhodamine dye for viscosity sensing and mitochondria-targeted cell imaging	45
Synthesis, Structural Characterization, DFT Calculations, and Molecular Docking of a Novel Quinoline Derivative	45
Synthesis and characterization of new purple and green heterocyclic dyes for dye-sensitized solar cells	45
New graphene oxide-phosphoramide nanocomposites as practical tools for biological applications including anti-bacteria, anti-fungi and anti-protein	45
Synthesis of new pyrazolidines by [3+2] cycloaddition: Anticancer, antioxidant activities, and molecular docking studies	45
A novel thermally-activated delayed fluorescent probe based on hydroxyl as identify group for detection of iron ions	45
A benzyl carbazate-based colorimetric chemosensor for relay detection of Cu2+ and S2− in near-perfect aqueous media	45
A carbon quantum dot based on tetramethyl substituted cucurbit[6]uril and 2,7-dihydroxynaphthalene: Selective detection of Fe3+, ClO−and I−	45
Selective recognition of Pb(II) and Cr(III) by novel maleic hydrazide-based 1,2,3-triazole linked derivatives	45
Square-planar nickel/copper(II) complexes of (E)-2-(((2-ethylphenyl)imino)(phenyl)methyl)phenol: Supramolecular analysis, keto-enol tautomerism, polymorphism and antibacterial activities	45
Comparative analysis of the interaction of oroxylin A with two sources of α-glucosidase and α-amylase	45
Investigations on synthesis, growth, crystal structure, thermal, Dielectric and Terahertz Transmission properties of Organic NLO Crystal : (2-(2-hydroxy-3-methoxystyryl)-1-methylquinolinium-4-methylbe	45
Homogeneous and heterogeneous ionic liquids catalyze CO2 cycloaddition reaction	45
Raman spectroscopic study of cinnamyl-1 diphenylmethyl-4 piperazine (Cinnarizine) at high pressure	45
Synthesis, crystal structure, and chromotropism properties of Dihalo N-2-ethanolpicolylamine copper(II)	45
Adsorption of Pb(II) ions from aqueous solutions by magnetite (Fe3O4) nanoparticles functionalized with two different Schiff base ligands	45
Effects of Femtosecond UV Laser Pulses on the Structure and Surface Dynamics of Medicinal Plants DNA, Monitored by Surface-Enhanced Raman Spectroscopy	45
Pyrene aroylhydrazone-based Pd(II) complexes for DNA/protein binding, cellular imaging and in vitro anticancer activity via ROS production	45
Comprehensive studies of spiropyrrolidines towards spectroscopic characterization, X-ray diffraction, Hirshfeld surface and DFT computations	45
Synthesis of tamsulosin precursor through palladium nanocatalytic hydrogenolysis: Crystal structure, DFT analysis, and ADME studies	45
Synthetic modifications of therapeutically relevant pre-assembled cucurbitacins: Synthetic strategies and structure-activity relationships	45
Tuning electrochemical behavior and band gap energy of ammonium phosphomolybdate/polymer composite and facilitate reduction of Cr(VI) in contaminated water	45
Exploring 2-Pyrazoline derivatives as potent antidiabetic agents and cholinesterase inhibitors: Their synthesis and molecular docking studies	44
Synthesis, crystal structure, Hirshfeld surface analysis and theoretical investigation of polynuclear coordination polymers of cobalt and manganese complexes with nitrobenzene and pyrazine	44
A precise flexible printed biosensor based on graphene ink decorated with N-doped graphene quantum dots	44
Biocatalyst mediated green approach for 1,8-dioxo-octahydroxanthenes: SCXRD, Hirshfeld analysis and DFT studies as inhibitors of HIV reverse transcriptase	44
Anticancer activity of new triazolopyrimidine linked coumarin and quinolone hybrids: Synthesis, molecular modeling, TrkA, PI3K/AKT and EGFR inhibition	44
Structural and photophysical properties of two-dimensional lead bromide hybrid perovskite (C8H17NH3)2PbBr4	44
Recent development of Schiff-base metal complexes as therapeutic agents for lung cancer	44
Room temperature palladium-catalyzed synthesis of novel unsymmetrical diamide scaffolds containing moieties of α-ketoester as potential antibacterial, antifungal and anticancer agents	44
Fused double oxazolidine vs Imine ligands and Zn-complexes formation: Experimental and theoretical calculations	44
Luminescence properties, tunable emission and energy transfer of Na3Sc2(PO4)3: Sm3+, Bi3+ phosphors	44
Trinuclear nickel (II) string complexes and copper (II) coordination polymer with pyrazine modulated unsymmetrical dipyridylamino ligand: Synthesis, structure and bioactivity properties with molecular	44
Microwave-assisted synthesis, characterizations, antimicrobial activities, and DFT studies on some pyridine derived Schiff bases	44
Design and synthesis of anti–inflammatory 1,2,3–triazolylpyrrolobenzodiazepinone derivatives and impact of molecular structure on COX–2 selective targeting	44
Synthesis of selenium-based BOPHY sensor for imaging of Cu(II) in living HeLa cells	44
Nanogels: An overview of properties, biomedical applications, future research trends and developments	43
Investigation of embelin synthetic hybrids as potential COVID-19 and COX inhibitors: Synthesis, spectral analysis, DFT calculations and molecular docking studies	43
Indapamide analogue a promising drug: Synthesis, a novel crystal structure, HSA/DFT/XRD, greener pastures biological study	43