Journal of Molecular Structure

Article	Citations
Editorial Board	239
Synthesis, characterization, non-linear optical and DNA binding properties of a Schiff base ligand and its Cu(II) and Zn(II) complexes	220
Synthesis, characterization, and antibacterial activity of dibenzildithiocarbamate derivates and Ni(II)–Cu(II) coordination compounds	174
Caffeic acid phenethyl ester (CAPE) Chitosan capped ZnO nanoparticles: Preparation, characterization, and its potential for the treatment of prostate cancer	147
Design and synthesis of simple quinoline-based organic molecules as dual/multifunctional chemosensors for the detection of Cu2+/Fe3+ ions	134
Evaluation of the antioxidant activity for 2,3-dihydroquinazolin-4(1H)-one and derivatives. An experimental and theoretical study	127
Noncovalent interactions and electron transfer between 1,3,5-trinitro-1,3,5-triazinane and Al3O3−	124
Comparing Microcrystal Electron Diffraction (MicroED) and X-ray crystallography as methods for structure determination of Oseltamivir phosphate	124
The effect of halo-substituents on physical properties based on 1,3,5-triarylbenzenes: Synthesis, crystal structure and Hirshfeld surface	120
Structural regulation and photophysical insights into zero-dimensional organic copper(I) halides with thiophene-substituted phosphonium cation	116
Chemical structure and ACE inhibitory activity of polysaccharide from Artemisia vulgaris L.	110
FeCl3 induced sonochemical heteroarylation: Synthesis of meridianin alkaloid analogues for their in silico/in vitro evaluation against SIRT1	109
Synthesis of bilaterally thiadiazole substituted vic-dioxime ligands and investigation of their polymeric metal complexes	104
Design and synthesis of new nicotinamide derivatives generated via Suzuki Miyaura coupling as potential anticancer hits targeting pancreatic cancer cell line MIA PaCa-2	103
Exploring 1,3,4-Oxadiazole derivatives of 3,4-Dihydroxyphenylacetic acid as potent α-glucosidase inhibitors: Synthesis, structure-activity relationship, molecular docking, and DFT studies	100
Biosynthesis of Zn-nano complex using olive seeds for antimicrobial regulation of nanostructured materials	100
Synthesis, structure, optical and thermal analysis of the new compound of the new compound organo-metallic (C5H6N)2TeCl6	92
Inclusion complexes of α-cyclodextrin with p-aminobenzoic acid and nicotinic acid: Crystal structure, DSC and IR spectroscopy analysis in solid state and 1H NMR and ITC calorimetric studies of complex	91
An experimental-computational study on thermodynamic properties and intermolecular interactions of binary mixtures composed of quaternary ammonium salts-based deep eutectic solvents and [ETN] or [ACN]	89
Chelated calcium 1D coordination polymer: Crystal growth, characterization and Z scan studies	87
8-hydroxyquinoline-2-carboxaldehyde as novel dual-functional probe for recognition of Zn2+ and Cu2+	85
Crystal structures and syntheses of four novel Cu(I)-MOFs with in-situ reduced of Cu(II) and highly efficient fluorescent sensor for trace nitroaromatics	85
Bioactive bergenin derivatives from Endopleura uchi amazonian plant: synthesis, chemical reactivity and anti-tumoral activity	82
A low cytotoxic and sensitive NIR probe for the “on-off” fluorescence detection of Cu2+ and imaging in living cells and animals	82
Effects of base sequence on the binding properties of G-quadruplex and porphyrin complexes	82

Hybrid sulfonyl hydrazone compound containing thiotetrazole: Synthesis, characterization, potential ALS enzyme inhibitor property, and in silico studies	81
Synthesis and characterization of sodium iron pyrophosphate (NaFeP2O7) powder	81
Two new multifunctional coordination polymers based on N-heterocyclic carboxylic acid ligand: Syntheses, structures and properties	80
Enhanced visible-light photocatalytic performance of a CoMo-MOF@BGCN composite via efficient type-II heterojunction for effective degradation of hazardous dye	80
Green approach to synthesis of 21-Thiaporphyrins: Exploring amino sulfonic acid stabilized on oxidized graphitic carbon nitride as a reusable catalyst	79
Sustainability of crystallographic structure and surface morphology of L-methionine under acoustic shocked conditions	79
Fabrication of Z-scheme BiOI-Bi2MoO6 heterojunction films and their photocatalytic activity in degrading organic dye and ethylene	78
Two novel photochromic complexes based on a thiazolothiazole extended viologen cation	77
A rapid and highly selective purine-based fluorescent probe for hypochlorite detection with cellular applications	77
Rational design of novel Ag-MoS2@COF ternary heterojunctions and their photocatalytic applications	76
Synthesis and characterization of chromium(VI) diaryl complexes supported by the 2,6-diisopropylphenylimido ligand	75
Design, 3D-QSAR, molecular docking, MD simulations, ADME/Tox properties and DFT study of benzimidazole derivatives as promising α-glucosidase inhibitors	75
HPLC, fluorescence spectroscopy, UV spectroscopy and DFT calculations on the mechanism of scavenging •OH radicals by Hypericin	74
Magnetically recyclable nano-sized Fe3O4@TiO2 heterogeneous photocatalyst for 2-substituted benzimidazoles synthesis under visible light	74
Self-assembly of 2D coordination complex of cytidine monophosphate to boost up the optical phenomena	73
Qualitative and semi-quantitative phase analysis of TiO2 thin layers by Raman imaging	72
Effect of hydrocarbon chain length for acid corrosion inhibition of mild steel by three 8-(n-bromo-R-alkoxy)quinoline derivatives: Experimental and theoretical investigations	72
Recent advances in agricultural waste derived magnetic biochar for removal of heavy metal ions: Mechanistic insights and technological innovation	72
Proton-conducting cobalt(II) hydrogen-bonded organic framework driven by coordinated water molecules with slow magnetic relaxation	70
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	69
Crystal structure and spectral properties of the heterometallic 3d-4f complex of gadolinium (III) – cobalt (II) with ethylenediamine-N,N,N′,N′-tetraacetic acid	69
Synthesis, structural, vibrational, molecular docking and nonlinear optical studies of (E)-N′-(2,3-dimethoxybenzylidene)-4-fluorobenzohydrazide	69
Antimicrobial activity of guanidine-based terpolymers: Synthesis, Spectroscopy (FT-IR, 1H, and 13C NMR), Quantum chemical investigation, and molecular docking	69
Novel diphenyl ether-heterocycles hybrids: Synthesis via Hantzsch and Biginelli reactions, molecular docking simulation, and antimicrobial activities	69
Modeling the structural and reactivity properties of capsaicin [(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide] wavefunction-dependent properties, pharmacokinetics, in-silico analysis	69
Synthesis, crystal structure and antibacterial studies of 2,4,6-trimetoxybenzaldehyde based dihydropyrimidine derivatives	68
Styryl-extended Azopyrroles and their boron difluoride complexes: Synthesises, structures, spectra, and DFT calculation	67
NNO donor Schiff base metal complexes: Enzyme mimicking, DNA binding and biological insights	67
Selective sensing of sulphide ion by a simple mercury (II) complex of an amino-substituted terpyridine in aqueous solution	67
Design, synthesis and biological evaluation of novel betulinic acid derivatives containing 1,2,4-triazole-derived schiff bases as α-glucosidase inhibitors	67
Recent advances in the nanoparticles synthesis using plant extract: Applications and future recommendations	66
Sensing performances of commercial SERS substrates	66
Anti-corrosive propensity of naturally occurring aldehydes and 1-(3-aminopropyl)imidazole condensed Schiff bases: Comparison on the effect of extended conjugation over electron donating substituents	66
Computational assessment of the reactivity and anticancer activity of 1,2,3-triazole-thiazolidinones derivatives: An approach combining DFT calculations, molecular dynamics simulations, molecular dock	65
Synthesis, characterization, in vitro biological evaluation and molecular docking studies of newly synthesized mononuclear lanthanum(III) complexes of N,N'-bis(2-aminoethyl)oxamide and phenanthroline	65
Potential of B24N24 nanocluster for sensing and delivering aloe-emodin anticancer drug: A DFT study	65
Innovative cyclic voltammetric analysis of copper(II)-ligand interactions: Urea and saccharin complexes for enhanced redox control	64
Rational design of flavonoid based potential inhibitors targeting SARS-CoV 3CL protease for the treatment of COVID-19	64
Investigation on structural, optical, thermal, and dielectric properties of nanocomposite films based on chitosan containing vanadium pentoxide/zinc oxide and their potential for optoelectronics devic	64
Efficient toxic doxorubicin hydrochloride removal from aqueous solutions using facial alumina nanorods	63
Biogenic synthesis of nano-photocatalysts doped TiO2 nanoparticles and their application in photocatalytic degradation	63
Versatile biological activities of thiosemicarbazones and their metal complexes	63
Synthesis, spectroscopic characterization, crystal structure, Hirshfeld surface analysis, linear and NLO properties of new hybrid compound based on tin fluoride oxalate and organic amine molecule (C12	62
Structural and antibacterial assessment of two distinct dihydroxy biphenyls encapsulated with β-cyclodextrin supramolecular complex	62
Research progress of phosphorescent probe for biological imaging	61
Exploring the reactivity of benzotriazole derivatives: Mayr's approach and density functional theory analysis	61
Selective recognition of Pb(II) and Cr(III) by novel maleic hydrazide-based 1,2,3-triazole linked derivatives	61
A precise flexible printed biosensor based on graphene ink decorated with N-doped graphene quantum dots	61
Editorial Board	61
Binuclear Cu(II), Ni(II) and Zn(II) complexes of hydrazone Schiff bases: Synthesis, spectroscopy, DFT calculations, and SOD mimetic activity	60

Synthesis, crystal structure, Hirshfeld surface, QTAIM, NCI-RDG, DFT and molecular docking studies of 4-(aryl)-1,4-dihydro-N,1-dimethyl-6-(methylthio)-3,5-dinitropyridin-2-amines	60
Potential of phytocompounds from Brassica oleracea targeting S2-domain of SARS-CoV-2 spike glycoproteins: Structural and molecular insights	60
From zwitterion 5-diazonium-3-trinitromethyl-1,2,4-triazolate to high-energy salts with relatively low sensitivity	59
Synthesis, structure, quantum computational and biological studies of novel thiophene derivatives	59
Synthetic Hydrogen Bonding Receptors for Geometrically Diverse Polyfluorinated Anions: A Survey till Date	59
Design, synthesis, anticancer activity of new amide derivatives derived from 1,2,3-triazole-benzofuran hybrids: An insights from molecular docking, molecular dynamics simulation and DFT studies	59
Half-sandwich ruthenium(II)(η6-p-cymene) complexes: Syntheses, characterization, transfer hydrogenation reactions, antioxidant and enzyme inhibitory activities	59
Medicinal and toxicological investigation of some common NSAIDs; A computer-aided drug design approach	59
Exploration of iron(III) complexes with bidentate N, O-donor Schiff base ligands through synthesis, characterization, DFT, and antibacterial studies	59
One-pot multicomponent synthesis and antimicrobial evaluation of steroidal benzo[4,5]imidazo[1,2-a]pyrimidines with hemolytic assay and molecular docking studies	58
RETRACTED: Two new mixed ligand coordination polymers: Photo-catalytic properties, treatment and nursing application values on puerperal infection	58
Experimental and computational chemistry investigation of the molecular structures of new synthetic quinazolinone derivatives as acid corrosion inhibitors for mild steel	58
Retraction notice to “Two new Cu(II) coordination polymer nanostructures induce human oral squamous cell carcinoma apoptotic cell death in vitro and in vivo” [Journal of Molecular Structure 1200 (2020	58
Synthesis, characterization and biological studies of transition metal complexes of dehydroacetic acid Schiff bases derived from 3-aminomethyl pyridine	58
Synthesis, crystal structure and biological evaluation of thiadiazole derivatives containing urea moiety as anti-bacterial agents	58
Preparation of CunCo1Ox catalysts by co-precipitation method for catalytic oxidation of toluene	57
Exploration of N3H site in nirmatrelvir: Design, synthesis, evaluation, and DFT studies of solvates and cocrystals	57
Synergistic effect, high-efficient removal of methylene blue based on polyaniline-sodium alginate hydrogel microspheres	57
Synthesis, characterization, and computational studies of a gallic acid-nicotinic acid salt hydrate	57
Design, synthesis, and bioevaluation of sulfonylamides as acetohydroxyacid synthase inhibitors	57
Metal-catalyzed decarboxylation of oxaloacetic acid studied in silico and in vitro, implications for enzymatic and prebiotic catalysis	57
Synthesis, X-ray structure, Hirshfeld analysis and antidiabetic assessment of a novel μ-oxalato Cu(II)-pyrazolone complex	57
Small molecule N-heteroatomic fluorophores: Bridging chemistry, principles and photophysical properties for biomedical applications	56
New S- and N-alkyl functionalized bis-1,2,4-Triazolyl-based derivatives as potential dual EGFRWT and EGFRT790M inhibitors: Synthesis, anti-proliferative evaluation, molecular docking study and ADMET s	55
Development of ternary PANI/GO-Fe3O4@AgNps nanocomposites for photocatalytic remediation of toxic dye effluent under energy-efficient system	55
A water-soluble indole-based dual-channel fluorescence sensor for sulfur dioxide and human serum albumin detection	55
Encapsulation of fluoxetine by cucurbit[7]uril: A computational and experimental study	55
Synthesis and structural characterization of a new colchicine monosquarate-amide derivative	55
Synthesis of new imine compounds bearing indole and 1,3,4-thiadiazole moieties: Spectral properties, DFT studies, tautomerism and bond analysis	55
Synthesis, structural elucidation, ion flotation and biological evaluation of Ni(II) and Zn(II) complexes featuring a heterocyclic thiosemicarbazide ligand with their computational studies	55
New mercaptopyrimidine derivatives synthesized with expected antimicrobial and antioxidant properties and theoretical study	54
Construction of cucurbit[8]uril-based metal supramolecular framework for efficient iodine adsorption	54
Design, synthesis and characterization of new amide-linked Chromone-Isoxazole Hybrids: In Vitro anti-bacterial and antioxidant evaluation, DFT calculations, ADMET profiling, docking and molecular dyna	54
Biogenic fabrication of α-h Phase 2D-MoO3 nanomaterials: Comprehensive analysis of physicochemical and impedance properties for biological and photocatalytic applications	54
Synthesis, structural determination, and antibacterial studies of Silver(I) and Gold(I) benzimidazolylidene complexes with N-tert-butylacetyl fragments	54
Exploring the solid-state structural aspects of a novel hybrid quinoxaline based isoxazole compound: Inputs from experimental and computational studies	54
A ZnII-based coordination polymer for highly sensitive and selective furfural detection	54
New Fe(III) and Cu(II) mixed-ligand complexes with levofloxacin and 1-([(4-methylphenyl)imino]methyl)-2-naphthol Schiff-base: Synthesis, structural analysis, DFT calculations, molecular docking, and i	54
Facile synthesis of substituted 2-styrylnaphthyridine derivatives via sp3 C-H functionalization under mild conditions and their antimicrobial activity and Electrochemical properties	54
Exploring the electronic and NLO properties of hydrazinylthiazoles based carboxylates: Synthesis, spectroscopic and DFT studies	54
Insights into the fluorescence and bio-activity of 2-quinolone derivatives against SHP2 from simulated and experimental aspects	54
Preparation of cellulose-based carbon aerogel composite zinc oxide nanomaterials and their photocatalytic properties	54
Retraction notice to "A fluorescent channel-type Eu(III)-organic framework for selective detection of Fe3+ ion and protective effect against Parkinson disease by increasing mitochondrial complex activ	53
Cytotoxic, antimicrobial, and angiogenesis inhibition activity of novel Cobalt(II) complexes of substituted benzimidazole: Molecular docking simulation and Inhibition kinetics	53
RETRACTED: Two transition metal coordination polymers: Magnetic properties and treatment activity on the chronic renal failure by reducing the expression of the MCP-1 and angiotensinogen in the renal	53
Investigating the influence of Sm3+ ions on the optical and photoluminescence behaviour of BaAlPbB glasses for laser applications	53
Recyclable Amberlite IR-120 Catalyzed domino reaction: Synthesis, anticancer activity and molecular docking studies of biscoumarins	53
A novel orange red emitting Li2Ba3(P2O7)2:VO2+ nanophosphor for high CRI LED applications using wet-chemical synthesis	53
New Schiff base ligands and their homoleptic Co(II)/Cu(II) complexes: synthesis, characterization and photocatalytic properties for degradation of methylene blue	53
Performance and efficiency of methyl-cellulose polysaccharide as a green promising inhibitor for inhibition of corrosion of magnesium in acidic solutions	52
Synthesis of Green fluorescent Nitrogen doped Vitis vinifera derived Carbon dots and their in-vitro antimicrobial studies	52
Efficient synthesis, crystallographic study, antimicrobial activity and in silico studies of novel bioactive α-aminophosphonates based on pyridine moiety	52
Synthesis and molecular structure of half-sandwich ruthenium(II) complexes containing pyrazolyl ligands: Solvent induced geometrical change in κ2-scorpionate supported complex	52
Superb catalytic activity of as-green synthesized copper ferrite's thermal decomposition of ammonium perchlorate	52
DFT calculations of photophysical properties of ethylen-dioxy-thiophen derivatives oligomers with optoelectronic functionalities	52
Fluorocarbon chain-based imidazoline derivatives as highly efficient corrosion inhibitors at elevated temperatures	52
An experimental and theoretical study on the molecular interactions of N-aromatic L-proline in the condensed phase	52
Microbial pigments: Eco-friendly extraction techniques and some industrial applications	51
Bioactivity analysis of pentacyclic triterpenoids isolated from Metrosideros polymorpha	51
Understanding electrooxidation mechanism of anticancer drugs utilizing ultrafast pump probe spectroscopy	51
Exploration of simple and economic D-π-A- chalcone in selective Fe3+ metal sensing via PET quenching effect in water as a medium and mechanistic study using DFT calculations	51
Selective synthesis of novel quinolones-amino esters as potential antibacterial and antifungal agents: Experimental, mechanistic study, docking and molecular dynamic simulations	51
Physicochemical properties of Ca3Mn1.5Fe1.5O8 sample prepared using the conventional solid-state reaction	51
Fluorescence sensing of chloramphenicol based on oxidized single-walled carbon nanohorn/silicon quantum dots- aptamers	51
Synthesis, structure and properties of five new complexes based on triazole/imidazolyl aromatic acid ligands	51
Biomolecular changes in gills of Gambusia affinis studied using two dimensional correlation infrared spectroscopy coupled with chemometric analysis	51
Preparation and characterization of eight crystalline supramolecular salts from 4-dimethylaminopyridine and aromatic acids	51
Unveiling structural features, chemical reactivity, and bioactivity of a newly synthesized purine derivative through crystallography and computational approaches	50
Microwave-assisted synthesis of lanthanide coordination polymers with 2-bromobenzoic acid as ligand from hexa-lanthanide molecular precursors	50
Comments on “Growth dynamics and molecular structural analysis of dimethylketo thiosemicarbazone single crystals for frequency conversion applications–Optical and thermal characterization”	50
Dy4 and Dy5 complexes based on tautomeric hydrazone Schiff-base ligand regulated by temperature showing single-molecule magnet behaviour	50
Synthesis, crystal structure, theoretical calculations, and corrosion study of thiazine[1,5]benzodiazepine	50
Tuning the compositional configuration of hydroxyapatite modified with vanadium ions including thermal stability and antibacterial properties	50
Synthesis, structure–activity relationship studies using density functional theory and in silico molecular docking on substituted benzohydrazide derivatives	50
Editorial Board	50
Molecular structure aspects and molecular reactivity of some triazole derivatives for corrosion inhibition of aluminum in 1 M HCl solution	49
Isatin-semicarbazone linked acetamide 1,2,3-triazole hybrids: Synthesis, antimicrobial evaluation and docking simulations	49
Investigation of embelin synthetic hybrids as potential COVID-19 and COX inhibitors: Synthesis, spectral analysis, DFT calculations and molecular docking studies	49
Two different 2D Zn (II) coordination polymers for highly selective detection of 2, 4, 6-trinitrophenol, tetracycline and fluazinam	49
Discovery of novel dual acetylcholinesterase and butyrylcholinesterase inhibitors using machine learning and structure-based drug design	49

Design, synthesis, and computational studies of novel imidazo[1,2-a]pyrimidine derivatives as potential dual inhibitors of hACE2 and spike protein for blocking SARS-CoV-2 cell entry	49
The effect of ligand/ metal-ligand ratio on the structural architectures of five different 1D zinc(II) coordination polymers with pyridyl derivative ligands	49
Naphtho[2,1-b]furan derived triazole-pyrimidines as highly potential InhA and Cytochrome c peroxidase inhibitors: Synthesis, DFT calculations, drug-likeness profile, molecular docking and dynamic stud	49
Synthesis, crystal structure, Hirshfeld surface, energy framework, NCI-RDG, theoretical calculations and molecular docking of (Z)4,4′-bis[-3-N-ethyl-2-N'-(phenylimino) thiazolidin-4-one] methane	49
Theoretical investigation on CO oxidation by single nickel atom within two-dimensional porphyrin sheet	49
Exploring the synthesis, molecular structure and biological activities of novel Bis-Schiff base derivatives: A combined theoretical and experimental approach	49
Synthesis, antiproliferative, antioxidant activities, in silico studies, DFT analysis and molecular dynamics simulation of novel 1-(4-chlorobenzhydryl) piperazine derivatives	49
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	48
Synthesis and Photophysical Properties of Benzothiadiazole-Based Luminescence Materials with Tunable Emission Properties	48
Structural, optical and electrical properties of NiMO4 (M=W and Mo)	48
Ni(II), Pd(II) and Pt(II) complexes of N,N-bis(3,3-dimethyl-allyl)-dithiocarbamate: Synthesis, spectroscopic characterization, antimicrobial and molecular docking studies	48
Novel heterocyclic disazo dyes containing pyrazole and phenylpyrazole. part 1: Synthesis, characterization, solvent polarity and acid-base sensitive characteristics	48
Experimental and theoretical assessment of benzopyran compounds as inhibitors to steel corrosion in aggressive acid solution	48
Preparation and application of Bi4O7/Cu-BiOCl heterojunction photocatalyst for photocatalytic degradation of tetracycline under visible light	48
Aza-BODIPY photosensitizer substituted with phthalonitrile groups: Synthesis, photophysical properties and in vitro tests for breast cancer	47
Gamma ray irradiated binuclear and mononuclear transition metal complexes with polydentate ligand: Template synthesis, spectral, XRD, morphology, solid electrical conductivity and antimicrobial activi	47
The studies on a fluorescent probe of Schiff base modified by 1,2,3-triazole to detecting Al3+ and living cell imaging	47
Influence of counter ions on supramolecular structures of copper(II) complexes derived from 1,8-naphthalimide tecton	47
Exploring the photocatalytic activity of synthesized hydrogen bonded charge transfer co-crystal of chloranilic acid with 2-ethylimidazole: DFT, molecular docking and spectrophotometric studies in diff	47
Synthesis, characterization, molecular docking and network pharmacology of bioactive metallic sulfonamide-isatin ligands against promising drug targets	47
A luminescent 2D Tb-calixarene aggregate: Synthesis, structure and CH4 separation from C3H8 and C2H2	47
Synthesis, spectroscopic characterizations, single crystal XRD, supramolecular assembly inspection via hirshfeld surface analysis, and DFT study of a hydroxy functionalized schiff base Cu(II) complex	47
Design and computational study of the novel nano-buds of C20@C60 with high NLO properties	47
Investigation of the structural, Hirshfeld surface, Z-scan, and molecular modelling of imidazolium fumarate for third harmonic generation applications	47
Facile Synthesis of Mn doped Bi2S3 Photocatalyst for Efficient Degradation of Organic Dye under Visible-Light Irradiation	47
Doxorubicin-loaded mPEG-pPAd-mPEG triblock polymeric nanoparticles for drug delivery systems: Preparation and in vitro evaluation	47
Substituted 2,5 thiophene dicarboxaldehyde bisthiosemicarbazones and their copper(II) complexes: Synthesis, structure elucidation, HSA binding, biological activities and docking studies	47
Unusual bi- and tetra-nuclear cobalt(II) bis(salamo)-based complex: Preparation, crystal structure and theoretical calculations and fluorescence properties	46
Construction of a Cd(II)-Based Metal-Organic Framework for Selective Luminescent Sensing of Chloramphenicol in Milk and Honey Samples	46
Structural investigations of new tridentate-phenylacetohydrazide Schiff base metal chelates: X-ray diffraction, Hirshfeld surface analyses, DFT, antibacterial and molecular docking studies	46
Investigating two structurally different penta-coordinated trigonal bipyramidal Co(II) non-symmetric salamo-type complexes	46
Green synthesis of novel bis structure of (Carbamothioyl) oxalamide derivatives as corrosion inhibitors for copper in 3.5% NaCl; experimental and theoretical investigation	46
New copper(II) complexes containing tryptophan based Schiff bases as promising antiproliferative agents on breast cancer cells	46
Synthesis, Structural Characterization, DFT Calculations, and Molecular Docking of a Novel Quinoline Derivative	46
Square pyramidal Cu(II) acylpyrazolone complex: Synthesis, characterization, crystal structure, DFT and Hirshfeld analysis, in-vitro anti-cancer evaluation	46
A facile green synthesis of photoluminescent carbon dots using Pumpkin seeds for ultra-sensitive Cu2+ and Fe3+ ions detection in living cells	45
Investigation on the pharmacological profile for new synthesized bis heterocyclic analogs containing nitrogen atom as anti-cancer therapy target	45
Structural characterization, DFT calculations, ADMET studies, antibiotic potentiating activity, evaluation of efflux pump inhibition and molecular docking of heterocylcic chalcone (E)-1-(4-aminophenyl	45
Synthesis of new multi-functionalized Schiff base derivatives based on vanillic acid: Antimicrobial activity, photophysical, DFT calculations and in-silico study	45
Copper and silver nano-schiff base complexes: Efficient catalysts for triazole synthesis and antimicrobial assessment	45
Exploring highly selective polymethoxy fenamate isosteres as novel anti-prostate cancer agents: Synthesis, biological activity, molecular docking, molecular dynamics, and ADME studies	45
Green synthesis of silver nanoparticles from waste leaves of tea (Camellia sinensis) and their catalytic potential for degradation of azo dyes	45
Delineating Dy3+ and Sm3+ in thermally stable strontium silicate apatites for multifunctional applications	45
A 3D (3,3,5)-connected Cd(II) MOF as multiresponsive fluorescent sensor of CrO42−, Cr2O72− and dipicolinic acid	45
Enhanced UIO-66@PDA/SA hydrogel composite bead soil conditioner exhibiting good water retention, adsorption and efficient recyclability capabilities	45
Structural and computational insights into two completely unanticipated Cu(II) and Ni(II) complexes derived from a bifunctional salamo-type bis(pyridine)-arm ligand	45
Thiosemicarbazone derivatives as potent antidiabetic agents: Synthesis, in vitro, molecular docking and DFT investigations	45
Novel coumarin-thiazolidine-2,4‑dione hybrids as potential α-glucosidase inhibitors: Synthesis and bioactivity evaluation	45
Design, structural characterization, DFT, molecular docking, and chemotherapeutic activity of novel platinum(II) and palladium(II) complexes derived from Metformin-based Schiff base	45
Synthesis of new piperazine‐oxadiazole derivatives and investigation of their anticancer activities	45
Construction, structure, computational and CDT antimicrobial effect studies of novel binuclear manganese(II) mono-salamo complex	44
A nanochanneled silver-deficient oxalatocobaltate(III) complex anion with hydronium as counter cation: Synthesis, crystal structure, thermal analysis and magnetism	44
Novel nonsymmetrically benzimidazolium salts and their silver(I)-N-heterocyclic carbene complexes: Synthesis, DFT study and Anticancer activities	44
Novel azo- and bisazo-5-pyrazolone dyes and their application as a colorimetric chemosensor for naked eye recognition of Cu2+	44
Antitumor neodymium(III) complex with 1,10-phenanthroline and nitrate ligands: A comprehensive experimental-theoretical study, in silico pharmacokinetic and cytotoxic properties	44
Recent advances of CuS-based nanocomposites: Synthesis, properties, and multifaceted applications in energy, environment, and biomedical domains	44
Schiff base substituted non-peripheral symmetrical cupper, cobalt, and manganese phthalocyanines: Synthesis, design, electrochemistry, and spectroelectrochemistry	44
Structural characterization, spectral investigation and antimicrobial studies Of ZnWO4 and Zn0.9Cu0.1WO4 nanoparticles synthesized by microwave and sucrose mediated solgel method	43
Preparation, investigation, DFT, pH-metric and cyclic voltammetry of Cr(III), Fe(III), Co(II), Ni(II) and Cu(II) complexes derived from 2-(2-((2Z,3Z)-3-(hydroxyimino) butan-2-ylidene) hydrazineyl)-2-o	43
Rapid photocatalytic degradation of 2, 4-dichlorophenoxy acetic acid by ZnO nanoparticles synthesized using the leaf extract of Muntingia calabura	43
Structurally characterized salamo-based mononuclear Cu(II) complex fluorogenic sensor with high selectivity for CN− and Cys-Cys	43
Multi-step syntheses, electrochemistry and spectroelectrochemistry of peripheral CoII, CuII and MnIIICl phthalocyanines bearing pyrazoline	43
Probing into the Outcome of Charge Transfer Interactions and Hyperconjugative Effect on the Antibacterial Molecule 4-dimethylaminopyridine using Spectroscopic Elucidations and DFT Calculations	43
Synthesis, characterization, crystal structure and antibacterial activity studies of cobalt(II) and zinc(II) complexes containing halogen quinoline Schiff base ligand	43
Unexplored σ-hole and π-hole interactions in (X2CY)2 complexes (X = F, Cl; Y = O, S)	43
Fluorescent sensing of water in DMSO by 2,4-dinitrophenyl hydrazine derived Schiff base	43
Structural, theoretical and optical investigations of two lateral twisting trinuclear Co(II) and Ni(II) salamo type complexes	42
Novel benzotriazole-based probes for the selective detection of Cu(II)	42
Synthesis, scale inhibition performance evaluation and mechanism study of 3-amino-1-propane sulfonic acid modified polyaspartic acid copolymer	42
Engineering high conductivity in UiO-67 MOFs with Perylenediimide for solar-driven CO2 reduction to ethanol	42
Metal complexes derived from tetradentate Schiff base ligands: Synthesis, spectroscopic analysis, thermogravimetric degradation and antimicrobial activities	42
Synthesis, X-ray crystallography, antimicrobial, molecular docking, and DFT study of bis-triazoles linked ampyrone	42
L-amino-acids as immunity booster against COVID-19: DFT, molecular docking and MD simulations	42
Effect of phase of NiS loaded on two-dimensional CdS nanosheets on photocatalytic hydrogen evolution	42
Investigating poly-nuclear Zn(II) and Ni(II) complexes based on a formyl-appended single salamo-type ligand	42
Crystallographic study, biological assessment and POM/Docking studies of pyrazoles-sulfonamide hybrids (PSH): Identification of a combined Antibacterial/Antiviral pharmacophore sites leading to in-sil	42
Synthesis of a coordination polymer based on Zn(DMF)(Tp) as a novel adsorbent for the simultaneous removal of quinoline yellow and azure B	42
Linking quinoline ring to 5-nitrofuran moiety via sulfonyl hydrazone bridge: Synthesis, structural characterization, DFT studies, and evaluation of antibacterial and antifungal activity	42
Synthesis, characterization, antioxidant, antibacterial activity, and molecular docking studies of Zn (II) and Cu (II) complexes nanoparticles	42
Ni(II), Pd(II) and Pt(II) complexes with SNO-group thiosemicarbazone and DMSO: Synthesis, characterization, DFT, molecular docking and cytotoxicity	42
Rationalizing the formation of quasi-molecular anions due to tautomerization of chloroquine-cinnamide hybrid molecule during analysis by electrospray ionization (ESI) – mass spectrometry (MS) and thro	41
Mercury (II) complex based on quinoxaline–aminoantipyrine: Synthesis, crystal structure, computational studies and anticancer activities evaluation	41
Radiation-thermocatalytic and thermocatalytic properties of n-ZrO2-n-SiO2 systems in the process of obtaining hydrogen from water at different temperatures	41
Experimental and computational investigation of a novel organic cation hexachlorostannate (IV) material (CHNO)(SnCl)	41
Study on the relationship between ring formation and properties of pre-oxidized polyacrylonitrile-based fibres	41
Concentration dependent SERS profile of p-tolyl 2-acetamido-3-(4-fluorophenyl)propanoate (AFP) in silver colloidal nanohydrosols: Experimental and DFT investigations	41
Zinc(II) complex: Spectroscopic, physicochemical calculations, anti-inflammatory and in silico molecular docking studies	41
Pyrrolo[2,3-b]quinoxalines in attenuating cytokine storm in COVID-19: their sonochemical synthesis and in silico / in vitro assessment	41
Synthesis, crystal structure, Hirshfeld surface analysis and magnetic studies of bis[1,3-dicyclohexyl-2-ethyl isouronium]tetrachlorocobaltate(II)	41
Analysis of boronic acids containing amino ferrocene by DFT approach and in silico studies	41
Ruthenium, rhodium, and iridium complexes featuring fluorenyl benzohydrazone derivatives: Synthesis and preliminary investigation of their anticancer and antibacterial activity	41
Topological characterization of cove-edged graphene nanoribbons with applications to NMR spectroscopies	41
Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein – Human ACE2 interface	41
Two Cd(II)-MOFs containing pyridylbenzimidazole ligands as fluorescence sensors for sensing enrofloxacin, nitrofurazone and Fe3+	41
A novel approach to Chromium rejection from sewage wastewater by pervaporation	41