Journal of Molecular Structure

Article	Citations
An over review on recently developed techniques, mechanisms and intermediate involved in the advanced azo dye degradation for industrial applications	293
Green synthesis and characterization of zinc oxide nanoparticles with antibacterial and antifungal activity	274
DFT studies on vibrational and electronic spectra, HOMO–LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate	171
Improving copper(II) ion detection and adsorption from wastewater by the ligand-functionalized composite adsorbent	167
Assessing sustainable Lutetium(III) ions adsorption and recovery using novel composite hybrid nanomaterials	148
Computational evaluation of major components from plant essential oils as potent inhibitors of SARS-CoV-2 spike protein	124
Synthesis, X-ray structure, vibrational spectroscopy, DFT, biological evaluation and molecular docking studies of (E)-N’-(4-(dimethylamino)benzylidene)-5-methyl-1H-pyrazole-3-carbohydrazide	123
Synthesis and characterization of magnetic ZnCl2-activated carbon produced from coconut shell for the adsorption of methylene blue	113
Green synthesis of silver nanoparticles using Teucrium polium leaf extract and assessment of their antitumor effects against MNK45 human gastric cancer cell line	105
Evaluation of the binding behavior of olmutinib (HM61713) with model transport protein: Insights from spectroscopic and molecular docking studies	104
Synthesis and antibacterial activity of graphene oxide decorated by silver and copper oxide nanoparticles	103
Lanthanides β-diketonate complexes as energy-efficient emissive materials: A review	98
Synthesis and intensive characterization for novel Zn(II), Pd(II), Cr(III) and VO(II)-Schiff base complexes; DNA-interaction, DFT, drug-likeness and molecular docking studies	97
Experimental and DFT studies on the molecular structure, spectroscopic properties, and molecular docking of 4-phenylpiperazine-1-ium dihydrogen phosphate	91
Wound healing activity of Chitosan/Polyvinyl Alcohol embedded by gold nanoparticles prepared by nanosecond laser ablation	89
Synthesis, crystal structure, theoretical calculation, spectroscopic and antibacterial activity studies of copper(II) complexes bearing bidentate schiff base ligands derived from 4-aminoantipyrine: In	87
Adsorption of doxorubicin hydrochloride onto thermally treated green adsorbent: Equilibrium, kinetic and thermodynamic studies	87
Molecular structural aspects of organic corrosion inhibitors: Experimental and computational insights	86
Synthesis and characterization of ZnO nanoparticles via zeolitic imidazolate framework-8 and its application for removal of dyes	86
Polyvinyl Alcohol/Silver nanoparticles film prepared via pulsed laser ablation: An eco-friendly nano-catalyst for 4-nitrophenol degradation	85
Synthesis, spectral characterization, crystal structure determination and antimicrobial activity of Ni(II), Cu(II) and Zn(II) complexes with the Schiff base ligand derived from 3,5-dibromosalicylaldeh	84
Gold nanoparticles doped Polyvinyl Alcohol/Chitosan blend via laser ablation for electrical conductivity enhancement	83
Synthesis, spectral characterization, crystal structure and antibacterial activity of nickel(II), copper(II) and zinc(II) complexes containing ONNO donor Schiff base ligands	80
Antimalarial potential of naphthalene-sulfonic acid derivatives: Molecular electronic properties, vibrational assignments, and in-silico molecular docking studies	78
Physical, biochemical, densitometric and spectroscopic techniques for characterization collagen from alternative sources: A review based on the sustainable valorization of aquatic by-products	77

Co doped ZnO reinforced PEMA/PMMA composite: Structural, thermal, dielectric and electrical properties‏ for electrochemical applications	77
Screening of potential drug from Azadirachta Indica (Neem) extracts for SARS-CoV-2: An insight from molecular docking and MD-simulation studies	77
Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR), HOMO-LUMO, chemical reactivity, AIM, ELF, LOL and Molecular docking studies on 1-Benzyl-4-(N-Boc-amino)piperidine	76
Insight into non-covalent interactions in a tetrachlorocadmate salt with promising NLO properties: Experimental and computational analysis	75
Effective adsorption of doxorubicin hydrochloride on zirconium metal-organic framework: Equilibrium, kinetic and thermodynamic studies	74
Theoretical and experimental study of choline chloride-carboxylic acid deep eutectic solvents and their hydrogen bonds	72
Iron (III) and zinc (II) monodentate Schiff base metal complexes: Synthesis, characterisation and biological activities	72
Metallic nanoparticles as X-Ray computed tomography (CT) contrast agents: A review	72
Facile synthesis and applications of carbon nanotubes in heavy-metal remediation and biomedical fields: A comprehensive review	70
Laccase immobilized on chitosan-coated Fe3O4 nanoparticles as reusable biocatalyst for degradation of chlorophenol	69
Synthesis, structural, molecular docking and spectroscopic studies of (E)-N'-(4-methoxybenzylidene)-5-methyl-1H-pyrazole-3-carbohydrazide	68
A review on development of bio-active thiosemicarbazide derivatives: Recent advances	67
Tailoring, structural elucidation, DFT calculation, DNA interaction and pharmaceutical applications of some aryl hydrazone Mn(II), Cu(II) and Fe(III) complexes	66
Cobalt(II), nickel(II), copper(II) and zinc(II) complexes of thiadiazole based Schiff base ligands: Synthesis, structural characterization, DFT, antidiabetic and molecular docking studies	65
5-((1H-imidazol-1-yl)methyl)quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies	64
Glucokinase activity enhancement by cellulose nanocrystals isolated from jujube seed: A novel perspective for type II diabetes mellitus treatment (In vitro)	64
Pulsed laser ablation route assisted copper oxide nanoparticles doped in Polyethylene Oxide/Polyvinyl pyrrolidone blend for enhancement the electrical conductivity	64
Mesoporous iron oxide nano spheres for capturing organic dyes from water sources	63
Fabrication of silver nanoparticles employing the cyanobacterium Spirulina platensis and its bactericidal effect against opportunistic nosocomial pathogens of the respiratory tract	63
Biosynthesis, characterization and photocatalytic activity of ZnO nanoparticles using extracts of Justicia spicigera for the degradation of methylene blue	63
Synthesis and biological activity of pyrimidines-containing hybrids: Focusing on pharmacological application	62
Interaction behavior of curcumin encapsulated onto functionalized SBA-15 as an efficient carrier and release in drug delivery	62
Design, synthesis, biological evaluation and molecular docking studies of novel 1H-1,2,3-Triazole derivatives as potent inhibitors of carbonic anhydrase, acetylcholinesterase and aldose reductase	61
Synthesis, structural investigation, computational study, antimicrobial activity and molecular docking studies of novel synthesized (E)-4-((pyridine-4-ylmethylene)amino)-N-(pyrimidin-2-yl)benzenesulfo	60
An investigation into three-dimensional octahedral multi-nuclear Ni(II)-based complexes supported by a more flexible salamo-type ligand	60
Sample synthesis, characterization, experimental and theoretical study of the inhibitory power of new 8-hydroxyquinoline derivatives for mild steel in 1.0 M HCl	60
N–hydroxybenzothioamide derivatives as green and efficient corrosion inhibitors for mild steel: Experimental, DFT and MC simulation approach	60
Inhibitory activity of hydroxychloroquine on COVID-19 main protease: An insight from MD-simulation studies	60
An overview on applications of SwissADME web tool in the design and development of anticancer, antitubercular and antimicrobial agents: A medicinal chemist's perspective	59
New epoxy resin as a corrosion inhibitor for the protection of carbon steel C38 in 1M HCl. experimental and theoretical studies (DFT, MC, and MD)	59
Computational Modeling: Theoretical Predictive Tools for Designing of Potential Organic Corrosion Inhibitors	58
Experimental, computational, and in silico analysis of (C8H14N2)2[CdCl6] compound	58
In-vitro studies of Curcumin-β-cyclodextrin inclusion complex as sustained release system	58
Green synthesis and Characterization of Copper oxide nanoparticles using Calotropis procera leaf extract and their different biological potentials	57
Wound dressing properties of functionalized environmentally biopolymer loaded with selenium nanoparticles	57
Emerging developments in two-dimensional correlation spectroscopy (2D-COS)	57
Structural inspection for novel Pd(II), VO(II), Zn(II) and Cr(III)- azomethine metal chelates: DNA interaction, biological screening and theoretical treatments	57
Recent trends on bioplastics synthesis and characterizations: Polylactic acid (PLA) incorporated with tapioca starch for packaging applications	56
Isatin containing heterocycles for different biological activities: Analysis of structure activity relationship	56
Synthesis and characterization of new thiazole-based Co(II) and Cu(II) complexes; therapeutic function of thiazole towards COVID-19 in comparing to current antivirals in treatment protocol	56
Thioglycoluril derivative as a new and effective corrosion inhibitor for low carbon steel in a 1 M HCl medium: Experimental and theoretical investigation	56
Sol gel synthesis of zinc oxide nanoparticles and their application as nano-composite electrode material for supercapacitor	56
In search of RdRp and Mpro inhibitors against SARS CoV-2: Molecular docking, molecular dynamic simulations and ADMET analysis	56
5-Fluoro-1H-indole-2,3-dione-triazoles- synthesis, biological activity, molecular docking, and DFT study	56
Synthesis of composite nanopowder through Mn doped ZnS-CdS systems and its structural, optical properties	56
Construction of bituminous coal vitrinite and inertinite molecular assisted by 13C NMR, FTIR and XPS	55
Synthesis, spectroscopy, crystal structure, TGA/DTA study, DFT and molecular docking investigations of (E)-4-(4-methylbenzyl)-6-styrylpyridazin-3(2H)-one	55
Novel structurally characterized Co(II) metal-organic framework and Cd(II) coordination polymer self-assembled from a pyridine-terminal salamo-like ligand bearing various coordination modes	55
Phase recognition, structural measurements and photoluminescence studies of reddish-orange-emissive YAlO3:Sm3+ perovskite nanophosphors for NUV energized WLEDs	55
Benzenesulfonohydrazides inhibiting urease: Design, synthesis, their in vitro and in silico studies	55

Synthesis optimization, DFT and physicochemical study of chitosan sulfates	55
RETRACTED: Nanomagnetic Salamo-based-Pd(0) Complex: an efficient heterogeneous catalyst for Suzuki–Miyaura and Heck cross-coupling reactions in aqueous medium	54
Facile synthesis of chalcone derivatives as antibacterial agents: Synthesis, DNA binding, molecular docking, DFT and antioxidant studies	54
Insights into the structure activity relationship of nitrogen-containing heterocyclics for the development of antidepressant compounds: An updated review	54
Synthesis, spectra (FT-IR, NMR) investigations, DFT study, in silico ADMET and Molecular docking analysis of 2-amino-4-(4-aminophenyl)thiophene-3-carbonitrile as a potential anti-tubercular agent	54
New carbazole-based organic dyes with different acceptors for dye-sensitized solar cells: Synthesis, characterization, dssc fabrications and density functional theory studies	54
Synthesis and spectroscopic properties of two different structural Schiff base Zn(II) complexes constructed with/without auxiliary ligands	54
An investigation of two heterobimetallic [Cu(II)2Ln(III)] (Ln = La and Ce) complexes of a more flexible bis(salamo)‐type ligand	54
Papaver somniferum as an efficient corrosion inhibitor for iron alloy in acidic condition: DFT, MC simulation, LCMS and electrochemical studies	54
Polymer complexes. LXXIV. Synthesis, characterization and antimicrobial activity studies of polymer complexes of some transition metals with bis-bidentate Schiff base	54
Synthesis, growth, structural, spectroscopic, optical, thermal, DFT, HOMO–LUMO, MEP, NBO analysis and thermodynamic properties of vanillin isonicotinic hydrazide single crystal	54
Design, synthesis, DNA binding, modeling, anticancer studies and DFT calculations of Schiff bases tethering benzothiazole-1,2,3-triazole conjugates	53
Synthesis of ZnO/CdO thin film for catalytic degradation of 4-nitrophenol	53
Design, synthesis, characterization, molecular docking and computational studies of 3-phenyl-2-thioxoimidazolidin-4-one derivatives	53
Electrochemical and isothermal adsorption studies on corrosion inhibition performance of β-cyclodextrin grafted polyacrylamide for X80 steel in oil and gas production	53
A highly selective naphthalene-fluorophore salamo-based chemosensor for sequential identification of Cu2+ and S2− ions in water applications	51
Synthesis, co-crystal structure, and DFT calculations of a multicomponent co-crystal constructed from 1H-benzotriazole and tetrafluoroterephthalic acid	51
Synthesis, characterization of some pyrazine derivatives as anti-cancer agents: In vitro and in Silico approaches	51
Synthesis, crystal structure, hirshfeld surface analysis, DFT calculations, anti-diabetic activity and molecular docking studies of (E)-N’-(5-bromo-2-hydroxybenzylidene) isonicotinohydrazide	51
Preparation and study of nonlinear response of embedding ZnO nanoparticles in PVA thin film by pulsed laser ablation	51
Experimental and theoretical study of new Schiff bases based on imidazo(1,2-a)pyridine as corrosion inhibitor of mild steel in 1M HCl	51
Vibrational and Hirshfeld surface analyses, quantum chemical calculations, and molecular docking studies of coumarin derivative 3-(1-m-toluidinoethylidene)-chromane-2,4-dione and its corresponding pal	51
Ultrasound-based synthesis, SC-XRD, NMR, DFT, HSA of new Schiff bases derived from 2-aminopyridine: Experimental and theoretical studies	51
Comprehensive quantum mechanical studies on three bioactive anastrozole based triazole analogues and their SERS active graphene complex	50
Experimental and computational investigations of new indole derivatives: A combined spectroscopic, SC-XRD, DFT/TD-DFT and QTAIM analysis	50
Effect of dual-beam laser radiation for synthetic SnO2/Au nanoalloy for antibacterial activity	49
Synthesis, characterization, α-glucosidase inhibition and molecular modeling studies of some pyrazoline-1H-1,2,3-triazole hybrids	49
Titanium(IV) complex containing ONO-tridentate Schiff base ligand: Synthesis, crystal structure determination, Hirshfeld surface analysis, spectral characterization, theoretical and computational stud	49
Adsorption studies of carbon dioxide and anionic dye on green adsorbent	49
A tetrachlorocobaltate(II) salt with 2-amino-5-picolinium: Synthesis, theoretical and experimental characterization	49
Synthesis, crystal structure, fluorescence properties and theoretical calculations of heterobimetallic 3d–4f complex with a flexible bis(salamo)‐type ligand	48
Synthesis, characterization and theoretical exploration of pyrene based Schiff base molecules as corrosion inhibitor	48
Toward a treatment of antibacterial and antifungal infections: Design, synthesis and in vitro activity of novel arylhydrazothiazolylsulfonamides analogues and their insight of DFT, docking and molecul	48
Chemical-informatics approach to COVID-19 drug discovery: Exploration of important fragments and data mining based prediction of some hits from natural origins as main protease (Mpro) inhibitors	48
Two new copper (II) carboxylate complexes based on N,N,N',N'-tetramethylethyleneamine: Synthesis, crystal structures, spectral properties, dft studies and hirshfeld surface analysis	48
Diverse coordination of isoniazid hydrazone Schiff base ligand towards iron(III): Synthesis, characterization, SC-XRD, HSA, QTAIM, MEP, NCI, NBO and DFT study	48
The investigation on first Co(III) pyridine-including half-salamo-like complexes	48
Sulfamic acid/water complexes (SAA-H2O(1-8)) intermolecular hydrogen bond interactions: FTIR,X-ray, DFT and AIM analysis	48
Recent advances in schiff base metal complexes derived from 4-aminoantipyrine derivatives and their potential applications	47
Molecular structure aspects and molecular reactivity of some triazole derivatives for corrosion inhibition of aluminum in 1 M HCl solution	47
An investigation on the molecular structure, interaction with metal clusters, anti-Covid-19 ability of 2-deoxy-D-glucose: DFT calculations, MD and docking simulations	47
Purification of soybean oil from diazinon insecticide by iron-based metal organic framework: Effect of geometrical shape and simulation study	47
Structurally characterized salamo-based mononuclear Cu(II) complex fluorogenic sensor with high selectivity for CN− and Cys-Cys	47
Structural, molecular docking computational studies and in-vitro evidence for antibacterial activity of mixed ligand complexes	47
Quality testing of distance-based molecular descriptors for benzenoid hydrocarbons	47
Catalytic degradation of organic dyes using green synthesized Fe3O4-cellulose-copper nanocomposites	46
Synthesis, characterization, vibrational analysis and computational studies of a new Schiff base from pentafluoro benzaldehyde and sulfanilamide	46
Tuning optical, dielectric, and electrical properties of Polyethylene oxide/Carboxymethyl cellulose doped with mixed metal oxide nanoparticles for flexible electronic devices	46
Multi-step synthesis, photophysical and physicochemical investigation of novel pyrazoline a heterocyclic D- π -A chromophore as a fluorescent chemosensor for the detection of Fe3+ metal ion	46
Acid-treated clay materials (Southwestern Tunisia) for removing sodium leuco-vat dye : Characterization, adsorption study and activation mechanism	46
Surface modification of Carbon-Based Nanoadsorbents for the Advanced Wastewater Treatment	46
Preparation methods of different nanomaterials for various potential applications: A review	46
Single crystal investigation, Hirshfeld surface analysis and DFT exploration of the pyrimethamine-based novel organic salt: 2, 4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 3-carboxybenzoate hyd	46
Green synthesis and characterization studies of biogenic zirconium oxide (ZrO2) nanoparticles for adsorptive removal of methylene blue dye	46
Empirical and computational studies on newly synthesis cyclohexylammonium perchlorate	45
A comprehensive review on pyrimidine analogs-versatile scaffold with medicinal and biological potential	45
Vibrational spectroscopic, NBO, AIM, and multiwfn study of tectorigenin: A DFT approach	45
Molecular structure and mild steel/HCl corrosion inhibition of 4,5-Dicyanoimidazole: Vibrational, electrochemical and quantum mechanical calculations	45
Single crystal investigations, spectral analysis, DFT studies, antioxidants, and molecular docking investigations of novel hexaisothiocyanato chromate complex	45
Effect of replacement of Bi2O3 by Li2O on structural, thermal, optical and other physical properties of zinc borate glasses	45
Novel 1,2,3-triazole compounds: Synthesis, In vitro xanthine oxidase inhibitory activity, and molecular docking studies	45
Extraction, purification, structural characterization, and antioxidant activity of polysaccharides from Wheat Bran	44
New α-Hydrazinophosphonic acid: Synthesis, characterization, DFT study and in silico prediction of its potential inhibition of SARS-CoV-2 main protease	44
Gravimetric, electrochemical and theoretical study, and surface analysis of novel epoxy resin as corrosion inhibitor of carbon steel in 0.5 M H2SO4 solution	44
Synthesis, cytotoxicity and antimalarial activities of thiosemicarbazones and their nickel (II) complexes	44
Preparation of antibacterial film-based biopolymer embedded with vanadium oxide nanoparticles using one-pot laser ablation	44
Synthesis, in vitro α-amylase, α-glucosidase activities and molecular docking study of new benzimidazole bearing thiazolidinone derivatives	44
On neighborhood Zagreb index of product graphs	43
Spectroscopic studies, density functional theory calculations, non-linear optical properties, biological activity of 1-hydroxy-4-((4-(N-(pyrimidin-2-yl)sulfamoyl)phenyl)diazenyl)-2-naphthoic acid and	43
Photo-assisted advanced oxidation processes for efficient removal of anionic and cationic dyes using Bentonite/TiO2 nano-photocatalyst immobilized with silver nanoparticles	43
A review in nanopolymers for drilling fluids applications	43
Isolation, characterization, in vitro anticancer activity, dft calculations, molecular docking, bioactivity score, drug-likeness and admet studies of eight phytoconstituents from brown alga sargassum	43
Antispasmodic activity of carnosic acid extracted from rosmarinus officinalis: Isolation, spectroscopic characterization, DFT studies, and in silico molecular docking investigations	43
Fluorescence detection of Fe3+ ion using ultra-small fluorescent carbon dots derived from pineapple (Ananas comosus): Development of miniaturized analytical method	43
A review on synthesis, mechanism of action, and structure-activity relationships of 1,2,3-triazole-based α-glucosidase inhibitors as promising anti-diabetic agents	43
Pegylated azelaic acid: Synthesis, tyrosinase inhibitory activity, antibacterial activity and cytotoxic studies	43
Thermoluminescence study and evaluation of trapping parameters CaTiO3: RE (RE=Eu3+, Dy3+) phosphor for TLD applications	43
Synthesis, crystal structure, spectroscopic studies, NBO, AIM and SQMFF calculations of new pyridazinone derivative	42
Synthesis, experimental and computational study of a non-centrosymmetric material 3-methylbenzylammonium trioxonitrate	42
Novel NiO nanoparticles via phytosynthesis method: Structural, morphological and optical properties	42

Exploring the antibacterial activity of 1, 2 diaminoethane hexanedionic acid by spectroscopic, electronic, ELF, LOL, RDG analysis and molecular docking studies using DFT method	42
Polyvinyl alcohol (PVA) mixed green–clay and aloe vera based polymeric membrane optimization: Peel-off mask formulation for skin care cosmeceuticals in green nanotechnology	42
Identification of alkaloids from Justicia adhatoda as potent SARS CoV-2 main protease inhibitors: An in silico perspective	42
Design, synthesis, antiproliferative evaluation, and molecular docking study of new quinoxaline derivatives as apoptotic inducers and EGFR inhibitors	42
Synthesis and characterization of starch sulfates obtained by the sulfamic acid-urea complex	42
In search of SARS CoV-2 replication inhibitors: Virtual screening, molecular dynamics simulations and ADMET analysis	42
Solvent-driven self-assembly of two novel di- and tetra-nuclear Cu(II) bis(salamo)-based complexes	42
Azoimine quinoline derivatives: Synthesis, classical and electrochemical evaluation of antioxidant, anti-inflammatory, antimicrobial activities and the DNA / BSA binding	42
Development of colorimetric cotton swab using molecular switching hydrazone probe in calcium alginate	42
Environment friendly synthesis copper oxide nanoparticles and its antioxidant, antibacterial activities using Seaweed (Sargassum longifolium) extract	41
Quantum computational, spectroscopic investigations on ampyra (4-aminopyridine) by dft/td-dft with different solvents and molecular docking studies	41
Counteranion-driven self-assembly of di- and tetra-nuclear Zn(II) single‐armed salamo‐type complexes	41
Synthesis of novel β-lactams: Antioxidant activity, acetylcholinesterase inhibition and computational studies	41
Synthesis and characterization of novel bioactive azo compounds fused with benzothiazole and their versatile biological applications	41
Detailed experimental and computational explorations of pyran derivatives as corrosion inhibitors for mild steel in 1.0 M HCl: Electrochemical/surface studies, DFT modeling, and MC simulation	41
Cobalt and ruthenium complexes with pyrimidine based schiff base: Synthesis, characterization, anticancer activities and electrochemotherapy efficiency	41
Preparation of chitosan nanoparticles by ionotropic gelation technique: Effects of formulation parameters and in vitro characterization	41
Green inspired synthesis of ZnO nanoparticles and its characterizations with biofilm, antioxidant, anti-inflammatory, and anti-diabetic activities	41
Synthesis of novel organohalogen chalcone derivatives and screening of their molecular docking study and some enzymes inhibition effects	41
A novel fluorescent sensor for fast and highly selective turn-off detection of Fe3+ in water and pharmaceutical samples using synthesized azopyrazole-benzenesulfonamide derivative	41
Synthesis, spectroscopic characterization, crystal structure, DFT, molecular docking and in vitro antibacterial potential of novel quinoline derivatives	41
Structural, theoretical and optical investigations of two lateral twisting trinuclear Co(II) and Ni(II) salamo type complexes	41
Tailoring of some novel bis-hydrazone metal chelates, spectral based characterization and DFT calculations for pharmaceutical applications and in-silico treatments for verification	41
Unusual fluorescence behavior of first 3d-3d′ heterobimetallic [Cu(II)2Mn(II)] complex bearing a bis(salamo)-based ligand	40
Synthesis and characterization of 1D-Co/Zn MOFs having potential for efficient dye adsorption from wastewater	40
Design, synthesis, biological evaluation, molecular docking, DFT calculations and in silico ADME analysis of (benz)imidazole-hydrazone derivatives as promising antioxidant, antifungal, and anti-acetyl	40
A nonsymmetric salamo-based turn-off fluorescent probe for the detection of Cu2+ and its structurally rare dinuclear Cu(II) complex	40
Efficient toxic doxorubicin hydrochloride removal from aqueous solutions using facial alumina nanorods	40
All-solid-state Z-scheme nanojunction PW12/Ag/ZnO photocatalyst: Effective carriers transfer promotion and enhanced visible light driven	40
Recent advancement in biogenic synthesis of iron nanoparticles	40
Virgin and chemically functionalized amino acids as green corrosion inhibitors: Influence of molecular structure through experimental and in silico studies	40
Synthesis, crystal structure, vibrational spectral investigation, intermolecular interactions, chemical reactivity, NLO properties and molecular docking analysis on (E)-N-(4-nitrobenzylidene)-3-chloro	40
Synthesis, thermal and dielectric performance of PVA-SrTiO3 polymer nanocomposites	40
Synthesis, crystal structure, DFT calculations, Hirshfeld surface analysis, energy frameworks, molecular dynamics and docking studies of novel isoxazolequinoxaline derivative (IZQ) as anti-cancer drug	40
Effect of cerium dopant on the structural and electrical properties of SrMnO3 single perovskite	40
Synthesis, experimental antimicrobial activity, theoretical vibrational analysis, quantum chemical modeling and molecular docking studies of (E)-4-(benzylideneamino)benzenesulfonamide	40
Molecular docking identification for the efficacy of some zinc complexes with chloroquine and hydroxychloroquine against main protease of COVID-19	40
Design and synthesis of heterocyclic azole based bioactive compounds: Molecular structures, quantum simulation, and mechanistic studies through docking as multi-target inhibitors of SARS-CoV-2 and cyt	40
Evaluation of the anticancer potential of Hexadecanoic acid from brown algae Turbinaria ornata on HT–29 colon cancer cells	39
Fabrication of Cu2O/Bi2S3 heterojunction photocatalysts with enhanced visible light photocatalytic mechanism and degradation pathways of tetracycline	39
Quality testing of spectrum-based valency descriptors for polycyclic aromatic hydrocarbons with applications	39
Green synthesis for new Co(II), Ni(II), Cu(II) and Cd(II) hydrazone-based complexes; characterization, biological activity and electrical conductance of nano-sized copper sulphate	39
Theoretical investigation of structure, anticancer activity and molecular docking of thiourea derivatives	39
A metal-organic frameworks@ carbon nanotubes based electrochemical sensor for highly sensitive and selective determination of ascorbic acid	39
Novel N-sulfonylphthalimides: Efficient synthesis, X-ray characterization, spectral investigations, POM analyses, DFT computations and antibacterial activity	39
Phytosynthesis of cerium oxide nanoparticles and investigation of their photocatalytic potential for degradation of phenol under visible light	39
Overview on recently reported fluorometric sensors for the detection of copper ion based on internal charge transfer (ICT), paramagnetic effect and aggregation induced emission (AIE) mechanisms	39
Experimental and theoretical analysis of molecular structure, vibrational spectra and biological properties of the new Co(II), Ni(II) and Cu(II) Schiff base metal complexes	39
Corrosion inhibition and surface examination of carbon steel 1018 via N-(2-(2-hydroxyethoxy)ethyl)-N,N-dimethyloctan-1-aminium bromide in 1.0 M HCl	39
Recent advances in the nanoparticles synthesis using plant extract: Applications and future recommendations	39
Synthesis, Structural, Molecular Docking, DFT, Vibrational Spectroscopy, HOMO-LUMO, MEP Exploration, antibacterial and antifungal activity of new Fe(III), Co(II) and Ni(II) hetero-ligand complexes	39
Synthesis, spectra (FT-IR, NMR) investigations, DFT, FMO, MEP, NBO analysis and catalytic activity of MoO2(VI) complex with ONO tridentate hydrazone Schiff base ligand	38
Graphene functionalized hybrid nanomaterials for industrial-scale applications: A systematic review	38
In silico detection of potential inhibitors from vitamins and their derivatives compounds against SARS-CoV-2 main protease by using molecular docking, molecular dynamic simulation and ADMET profiling	38
Sol-gel biosynthesis of nickel oxide nanoparticles using Cydonia oblonga extract and evaluation of their cytotoxicity and photocatalytic activities	38
Green synthesis of antimicrobial silver nanoparticles using fruit extract of Glycosmis pentaphylla and its theoretical explanations	38
Ceratonia Siliqua L seeds extract as eco-friendly corrosion inhibitor for carbon steel in 1 M HCl: Characterization, electrochemical, surface analysis, and theoretical studies	38
Easy preparation of magnetic nanoparticles-rGO-chitosan composite beads: Optimization study on cefixime removal based on RSM and ANN by using Genetic Algorithm Approach	38
Synthesis, vibrational analysis, molecular property investigation, and molecular docking of new benzenesulphonamide-based carboxamide derivatives against Plasmodium falciparum	38
Nonlinear Optical Studies of Conjugated Organic Dyes for Optical Limiting Applications	38
2D isostructural Ln(III)-based coordination polymer derived from Imidazole carboxylic acid: Synthesis, structure and magnetic behavior	38
Metal incorporated sulfonamides as promising multidrug targets: Combined enzyme inhibitory, antimicrobial, antioxidant and theoretical exploration	38
Fabrication of biomimetic robust self-cleaning superhydrophobic wood with canna-leaf-like micro/nanostructure through morph-genetic method improved water-, UV-, and corrosion resistance properties	38
Synthesis, spectroscopic characterizations, carbonic anhydrase II inhibitory activity, anticancer activity and docking studies of new Schiff bases of sulfa drugs	38
Synthesis, spectroscopic, X-ray diffraction, antimicrobial and antitumor studies of Ni(II) and Co(II) complexes derived from 4-acetyl-5,6-diphenyl-3(2H)-pyridazinone and ethylenediamine	38
Structural, optical, dielectric and transport properties of ball mill synthesized ZnO–V2O5 nano-composites	38
Novel fused pyridine derivatives containing pyrimidine moiety as prospective tyrosyl-tRNA synthetase inhibitors: Design, synthesis, pharmacokinetics and molecular docking studies	38
Design and synthesis of new flavonols as dual ɑ-amylase and ɑ-glucosidase inhibitors: Structure-activity relationship, drug-likeness, in vitro and in silico studies	37
Investigation of catalytic potential of sodium dodecyl sulfate stabilized silver nanoparticles for the degradation of methyl orange dye	37
Recent development in fluorescein derivatives	37
A highly selective and sensitive coumarin-based chemosensor for recognition of Al3+ and the continuous identification of Fe3+ in water-bearing system and biomaging & biosensing in Zebrafish	37
Synthesis, adjustable-color emission and energy transfer of Ba2MgSi2O7:Sm3+, Bi3+ phosphors	37
Synthesis, structural characterization and optical nonlinear properties of two azo-β-diketones	37
Preparation and luminescence characterization of Eu(III)-activated Forsterite for optoelectronic applications	37
Synthesis, Characterization, and Antioxidant and Anticancer Activity of 1,4-Disubstituted 1,2,3-triazoles	37
Structure, conformational dynamics, quantum mechanical studies and potential biological activity analysis of multiple sclerosis medicine ozanimod	37
Synthesis, spectral, structural features, electronic properties, biological activities, computational, wave function properties, and molecular docking studies of (E)-4-(((pentafluorophenyl) methylene)	37
Optimizing the biosynthesis parameters of iron oxide nanoparticles using central composite design	37
Pyrimethamine-Based Novel Co-Crystal Salt: Synthesis, Single-Crystal Investigation, Hirshfeld surface analysis and DFT inspection of the 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2,4-dichl	37
Novel adamantane-pyrazole and hydrazone hybridized: Design, synthesis, cytotoxic evaluation, SAR study and molecular docking simulation as carbonic anhydrase inhibitors	37
Synthesis, characterization and computational study on potential inhibitory action of novel azo imidazole derivatives against COVID-19 main protease (Mpro: 6LU7)	37
An in silico-in vitro antimalarial and antimicrobial investigation of newer 7-chloroquinoline based Schiff-bases	37
Synthesis, structural confirmation, antibacterial properties and bio-informatics computational analyses of new pyrrole based on 8-hydroxyquinoline	37
Molecular structure, Hirshfeld surface and density functional theoretical analysis of a NLO active chalcone derivative single crystal—A quantum chemical approach	37
Anti-COVID-19 terpenoid from marine sources: A docking, admet and molecular dynamics study	37
A critical review on recent trends on pharmacological applications of pyrazolone endowed derivatives	37
Synthesis, characterization, thermal, DFT computational studies and anticancer activity of furfural-type schiff base complexes	36
Removal of methylene blue from aqueous solutions using a solid residue of the apple juice industry: Full factorial design, equilibrium, thermodynamics and kinetics aspects	36
Synthesis and properties of copper doped zinc oxide thin films by sol-gel, spin coating and dipping: A characterization review	36
Mixed ligand transition metal(II) complexes: Characterization, spectral, electrochemical studies, molecular docking and bacteriological application	36
A chromone based Schiff base: An efficient colorimetric sensor for specific detection of Cu (II) ion in real water samples	36
Design, synthesis, biological activity, molecular docking and computational studies on novel 1,4-disubstituted-1,2,3-Triazole-Thiosemicarbazone hybrid molecules	36
Punica granatum pericarp extract catalyzed green chemistry approach for synthesizing novel ligand and its metal(II) complexes: Molecular docking/DNA interactions	36
Computational investigation of bioactive 2,3-diaryl quinolines using DFT method: FT- IR, NMR spectra, NBO, NLO, HOMO-LUMO transitions, and quantum-chemical properties	36
Ni(II), Pd(II) and Pt(II) complexes with SNO-group thiosemicarbazone and DMSO: Synthesis, characterization, DFT, molecular docking and cytotoxicity	36