Journal of Molecular Structure

(The TQCC of Journal of Molecular Structure is 9. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-07-01 to 2024-07-01.)
An over review on recently developed techniques, mechanisms and intermediate involved in the advanced azo dye degradation for industrial applications323
Green synthesis and characterization of zinc oxide nanoparticles with antibacterial and antifungal activity296
Improving copper(II) ion detection and adsorption from wastewater by the ligand-functionalized composite adsorbent184
DFT studies on vibrational and electronic spectra, HOMO–LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate183
Assessing sustainable Lutetium(III) ions adsorption and recovery using novel composite hybrid nanomaterials165
Computational evaluation of major components from plant essential oils as potent inhibitors of SARS-CoV-2 spike protein129
Synthesis, X-ray structure, vibrational spectroscopy, DFT, biological evaluation and molecular docking studies of (E)-N’-(4-(dimethylamino)benzylidene)-5-methyl-1H-pyrazole-3-carbohydrazide128
Synthesis and characterization of magnetic ZnCl2-activated carbon produced from coconut shell for the adsorption of methylene blue128
Evaluation of the binding behavior of olmutinib (HM61713) with model transport protein: Insights from spectroscopic and molecular docking studies109
Synthesis and antibacterial activity of graphene oxide decorated by silver and copper oxide nanoparticles107
Lanthanides β-diketonate complexes as energy-efficient emissive materials: A review104
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 studies100
Molecular structural aspects of organic corrosion inhibitors: Experimental and computational insights100
Adsorption of doxorubicin hydrochloride onto thermally treated green adsorbent: Equilibrium, kinetic and thermodynamic studies97
Synthesis, crystal structure, theoretical calculation, spectroscopic and antibacterial activity studies of copper(II) complexes bearing bidentate schiff base ligands derived from 4-aminoantipyrine: In94
Wound healing activity of Chitosan/Polyvinyl Alcohol embedded by gold nanoparticles prepared by nanosecond laser ablation90
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-dibromosalicylaldeh90
Polyvinyl Alcohol/Silver nanoparticles film prepared via pulsed laser ablation: An eco-friendly nano-catalyst for 4-nitrophenol degradation89
Synthesis, spectral characterization, crystal structure and antibacterial activity of nickel(II), copper(II) and zinc(II) complexes containing ONNO donor Schiff base ligands86
Gold nanoparticles doped Polyvinyl Alcohol/Chitosan blend via laser ablation for electrical conductivity enhancement84
Co doped ZnO reinforced PEMA/PMMA composite: Structural, thermal, dielectric and electrical properties‏ for electrochemical applications83
Effective adsorption of doxorubicin hydrochloride on zirconium metal-organic framework: Equilibrium, kinetic and thermodynamic studies81
Theoretical and experimental study of choline chloride-carboxylic acid deep eutectic solvents and their hydrogen bonds80
Screening of potential drug from Azadirachta Indica (Neem) extracts for SARS-CoV-2: An insight from molecular docking and MD-simulation studies80
Physical, biochemical, densitometric and spectroscopic techniques for characterization collagen from alternative sources: A review based on the sustainable valorization of aquatic by-products80
Antimalarial potential of naphthalene-sulfonic acid derivatives: Molecular electronic properties, vibrational assignments, and in-silico molecular docking studies79
Iron (III) and zinc (II) monodentate Schiff base metal complexes: Synthesis, characterisation and biological activities79
Insight into non-covalent interactions in a tetrachlorocadmate salt with promising NLO properties: Experimental and computational analysis79
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)piperidine78
Glucokinase activity enhancement by cellulose nanocrystals isolated from jujube seed: A novel perspective for type II diabetes mellitus treatment (In vitro)78
Facile synthesis and applications of carbon nanotubes in heavy-metal remediation and biomedical fields: A comprehensive review73
Metallic nanoparticles as X-Ray computed tomography (CT) contrast agents: A review73
Synthesis, structural, molecular docking and spectroscopic studies of (E)-N'-(4-methoxybenzylidene)-5-methyl-1H-pyrazole-3-carbohydrazide73
Laccase immobilized on chitosan-coated Fe3O4 nanoparticles as reusable biocatalyst for degradation of chlorophenol71
Tailoring, structural elucidation, DFT calculation, DNA interaction and pharmaceutical applications of some aryl hydrazone Mn(II), Cu(II) and Fe(III) complexes71
Cobalt(II), nickel(II), copper(II) and zinc(II) complexes of thiadiazole based Schiff base ligands: Synthesis, structural characterization, DFT, antidiabetic and molecular docking studies71
A review on development of bio-active thiosemicarbazide derivatives: Recent advances70
Mesoporous iron oxide nano spheres for capturing organic dyes from water sources68
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 studies67
Interaction behavior of curcumin encapsulated onto functionalized SBA-15 as an efficient carrier and release in drug delivery66
Synthesis and biological activity of pyrimidines-containing hybrids: Focusing on pharmacological application65
Fabrication of silver nanoparticles employing the cyanobacterium Spirulina platensis and its bactericidal effect against opportunistic nosocomial pathogens of the respiratory tract65
N–hydroxybenzothioamide derivatives as green and efficient corrosion inhibitors for mild steel: Experimental, DFT and MC simulation approach65
Biosynthesis, characterization and photocatalytic activity of ZnO nanoparticles using extracts of Justicia spicigera for the degradation of methylene blue64
In-vitro studies of Curcumin-β-cyclodextrin inclusion complex as sustained release system64
Sample synthesis, characterization, experimental and theoretical study of the inhibitory power of new 8-hydroxyquinoline derivatives for mild steel in 1.0 M HCl64
Green synthesis and Characterization of Copper oxide nanoparticles using Calotropis procera leaf extract and their different biological potentials63
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 reductase63
An overview on applications of SwissADME web tool in the design and development of anticancer, antitubercular and antimicrobial agents: A medicinal chemist's perspective63
Synthesis, structural investigation, computational study, antimicrobial activity and molecular docking studies of novel synthesized (E)-4-((pyridine-4-ylmethylene)amino)-N-(pyrimidin-2-yl)benzenesulfo62
Inhibitory activity of hydroxychloroquine on COVID-19 main protease: An insight from MD-simulation studies62
Isatin containing heterocycles for different biological activities: Analysis of structure activity relationship61
An investigation into three-dimensional octahedral multi-nuclear Ni(II)-based complexes supported by a more flexible salamo-type ligand61
Emerging developments in two-dimensional correlation spectroscopy (2D-COS)61
Structural inspection for novel Pd(II), VO(II), Zn(II) and Cr(III)- azomethine metal chelates: DNA interaction, biological screening and theoretical treatments61
Sol gel synthesis of zinc oxide nanoparticles and their application as nano-composite electrode material for supercapacitor60
Computational Modeling: Theoretical Predictive Tools for Designing of Potential Organic Corrosion Inhibitors60
Synthesis, growth, structural, spectroscopic, optical, thermal, DFT, HOMO–LUMO, MEP, NBO analysis and thermodynamic properties of vanillin isonicotinic hydrazide single crystal60
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)60
An investigation of two heterobimetallic [Cu(II)2Ln(III)] (Ln = La and Ce) complexes of a more flexible bis(salamo)‐type ligand59
Synthesis, characterization and theoretical exploration of pyrene based Schiff base molecules as corrosion inhibitor59
Insights into the structure activity relationship of nitrogen-containing heterocyclics for the development of antidepressant compounds: An updated review59
Wound dressing properties of functionalized environmentally biopolymer loaded with selenium nanoparticles59
Thioglycoluril derivative as a new and effective corrosion inhibitor for low carbon steel in a 1 M HCl medium: Experimental and theoretical investigation58
Papaver somniferum as an efficient corrosion inhibitor for iron alloy in acidic condition: DFT, MC simulation, LCMS and electrochemical studies58
Polymer complexes. LXXIV. Synthesis, characterization and antimicrobial activity studies of polymer complexes of some transition metals with bis-bidentate Schiff base58
Experimental, computational, and in silico analysis of (C8H14N2)2[CdCl6] compound58
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 protocol58
Experimental and theoretical study of new Schiff bases based on imidazo(1,2-a)pyridine as corrosion inhibitor of mild steel in 1M HCl58
Construction of bituminous coal vitrinite and inertinite molecular assisted by 13C NMR, FTIR and XPS58
Preparation methods of different nanomaterials for various potential applications: A review58
Electrochemical and isothermal adsorption studies on corrosion inhibition performance of β-cyclodextrin grafted polyacrylamide for X80 steel in oil and gas production58
In search of RdRp and Mpro inhibitors against SARS CoV-2: Molecular docking, molecular dynamic simulations and ADMET analysis58
Phase recognition, structural measurements and photoluminescence studies of reddish-orange-emissive YAlO3:Sm3+ perovskite nanophosphors for NUV energized WLEDs57
Synthesis, spectroscopy, crystal structure, TGA/DTA study, DFT and molecular docking investigations of (E)-4-(4-methylbenzyl)-6-styrylpyridazin-3(2H)-one57
Synthesis optimization, DFT and physicochemical study of chitosan sulfates57
Recent trends on bioplastics synthesis and characterizations: Polylactic acid (PLA) incorporated with tapioca starch for packaging applications57
Sulfamic acid/water complexes (SAA-H2O(1-8)) intermolecular hydrogen bond interactions: FTIR,X-ray, DFT and AIM analysis57
RETRACTED: Nanomagnetic Salamo-based-Pd(0) Complex: an efficient heterogeneous catalyst for Suzuki–Miyaura and Heck cross-coupling reactions in aqueous medium57
Empirical and computational studies on newly synthesis cyclohexylammonium perchlorate56
Design, synthesis, DNA binding, modeling, anticancer studies and DFT calculations of Schiff bases tethering benzothiazole-1,2,3-triazole conjugates56
Synthesis of composite nanopowder through Mn doped ZnS-CdS systems and its structural, optical properties56
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 agent56
Benzenesulfonohydrazides inhibiting urease: Design, synthesis, their in vitro and in silico studies56
New carbazole-based organic dyes with different acceptors for dye-sensitized solar cells: Synthesis, characterization, dssc fabrications and density functional theory studies56
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 modes56
Tuning optical, dielectric, and electrical properties of Polyethylene oxide/Carboxymethyl cellulose doped with mixed metal oxide nanoparticles for flexible electronic devices55
Design, synthesis, characterization, molecular docking and computational studies of 3-phenyl-2-thioxoimidazolidin-4-one derivatives55
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 molecul55
Adsorption studies of carbon dioxide and anionic dye on green adsorbent55
Synthesis and spectroscopic properties of two different structural Schiff base Zn(II) complexes constructed with/without auxiliary ligands54
A highly selective naphthalene-fluorophore salamo-based chemosensor for sequential identification of Cu2+ and S2− ions in water applications54
Synthesis of ZnO/CdO thin film for catalytic degradation of 4-nitrophenol54
Molecular structure and mild steel/HCl corrosion inhibition of 4,5-Dicyanoimidazole: Vibrational, electrochemical and quantum mechanical calculations53
Synthesis, crystal structure, hirshfeld surface analysis, DFT calculations, anti-diabetic activity and molecular docking studies of (E)-N’-(5-bromo-2-hydroxybenzylidene) isonicotinohydrazide53
Diverse coordination of isoniazid hydrazone Schiff base ligand towards iron(III): Synthesis, characterization, SC-XRD, HSA, QTAIM, MEP, NCI, NBO and DFT study52
An investigation on the molecular structure, interaction with metal clusters, anti-Covid-19 ability of 2-deoxy-D-glucose: DFT calculations, MD and docking simulations52
Synthesis, characterization, α-glucosidase inhibition and molecular modeling studies of some pyrazoline-1H-1,2,3-triazole hybrids52
Preparation and study of nonlinear response of embedding ZnO nanoparticles in PVA thin film by pulsed laser ablation52
Synthesis, co-crystal structure, and DFT calculations of a multicomponent co-crystal constructed from 1H-benzotriazole and tetrafluoroterephthalic acid51
Surface modification of Carbon-Based Nanoadsorbents for the Advanced Wastewater Treatment51
Green synthesis and characterization studies of biogenic zirconium oxide (ZrO2) nanoparticles for adsorptive removal of methylene blue dye51
Synthesis, crystal structure, vibrational spectral investigation, intermolecular interactions, chemical reactivity, NLO properties and molecular docking analysis on (E)-N-(4-nitrobenzylidene)-3-chloro51
Titanium(IV) complex containing ONO-tridentate Schiff base ligand: Synthesis, crystal structure determination, Hirshfeld surface analysis, spectral characterization, theoretical and computational stud51
Recent advances in schiff base metal complexes derived from 4-aminoantipyrine derivatives and their potential applications51
Ultrasound-based synthesis, SC-XRD, NMR, DFT, HSA of new Schiff bases derived from 2-aminopyridine: Experimental and theoretical studies51
Molecular structure aspects and molecular reactivity of some triazole derivatives for corrosion inhibition of aluminum in 1 M HCl solution51
Structural, molecular docking computational studies and in-vitro evidence for antibacterial activity of mixed ligand complexes50
Quality testing of distance-based molecular descriptors for benzenoid hydrocarbons50
Comprehensive quantum mechanical studies on three bioactive anastrozole based triazole analogues and their SERS active graphene complex50
Synthesis, crystal structure, fluorescence properties and theoretical calculations of heterobimetallic 3d–4f complex with a flexible bis(salamo)‐type ligand50
New α-Hydrazinophosphonic acid: Synthesis, characterization, DFT study and in silico prediction of its potential inhibition of SARS-CoV-2 main protease50
Synthesis, in vitro α-amylase, α-glucosidase activities and molecular docking study of new benzimidazole bearing thiazolidinone derivatives50
The investigation on first Co(III) pyridine-including half-salamo-like complexes50
Two new copper (II) carboxylate complexes based on N,N,N',N'-tetramethylethyleneamine: Synthesis, crystal structures, spectral properties, dft studies and hirshfeld surface analysis50
Extraction, purification, structural characterization, and antioxidant activity of polysaccharides from Wheat Bran49
Effect of dual-beam laser radiation for synthetic SnO2/Au nanoalloy for antibacterial activity49
Synthesis, experimental and computational study of a non-centrosymmetric material 3-methylbenzylammonium trioxonitrate49
Single crystal investigations, spectral analysis, DFT studies, antioxidants, and molecular docking investigations of novel hexaisothiocyanato chromate complex49
Synthesis, characterization, vibrational analysis and computational studies of a new Schiff base from pentafluoro benzaldehyde and sulfanilamide49
Catalytic degradation of organic dyes using green synthesized Fe3O4-cellulose-copper nanocomposites48
Purification of soybean oil from diazinon insecticide by iron-based metal organic framework: Effect of geometrical shape and simulation study48
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) inhibitors48
A review in nanopolymers for drilling fluids applications48
All-solid-state Z-scheme nanojunction PW12/Ag/ZnO photocatalyst: Effective carriers transfer promotion and enhanced visible light driven48
Gravimetric, electrochemical and theoretical study, and surface analysis of novel epoxy resin as corrosion inhibitor of carbon steel in 0.5 M H2SO4 solution48
A comprehensive review on pyrimidine analogs-versatile scaffold with medicinal and biological potential48
Photo-assisted advanced oxidation processes for efficient removal of anionic and cationic dyes using Bentonite/TiO2 nano-photocatalyst immobilized with silver nanoparticles47
Synthesis, cytotoxicity and antimalarial activities of thiosemicarbazones and their nickel (II) complexes47
Structurally characterized salamo-based mononuclear Cu(II) complex fluorogenic sensor with high selectivity for CN− and Cys-Cys47
Acid-treated clay materials (Southwestern Tunisia) for removing sodium leuco-vat dye : Characterization, adsorption study and activation mechanism47
Preparation of antibacterial film-based biopolymer embedded with vanadium oxide nanoparticles using one-pot laser ablation47
Vibrational spectroscopic, NBO, AIM, and multiwfn study of tectorigenin: A DFT approach47
Effect of replacement of Bi2O3 by Li2O on structural, thermal, optical and other physical properties of zinc borate glasses47
A review on synthesis, mechanism of action, and structure-activity relationships of 1,2,3-triazole-based α-glucosidase inhibitors as promising anti-diabetic agents47
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 ion46
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 hyd46
Fluorescence detection of Fe3+ ion using ultra-small fluorescent carbon dots derived from pineapple (Ananas comosus): Development of miniaturized analytical method46
On neighborhood Zagreb index of product graphs46
Investigation of Typha Latifolia (TL) as potential biosorbent for removal of the methyl orange anionic dye in the aqueous solution. Kinetic and DFT approaches46
Novel 1,2,3-triazole compounds: Synthesis, In vitro xanthine oxidase inhibitory activity, and molecular docking studies46
Effect of cerium dopant on the structural and electrical properties of SrMnO3 single perovskite45
2D isostructural Ln(III)-based coordination polymer derived from Imidazole carboxylic acid: Synthesis, structure and magnetic behavior45
Isolation, characterization, in vitro anticancer activity, dft calculations, molecular docking, bioactivity score, drug-likeness and admet studies of eight phytoconstituents from brown alga sargassum 45
Synthesis and characterization of novel bioactive azo compounds fused with benzothiazole and their versatile biological applications45
Azoimine quinoline derivatives: Synthesis, classical and electrochemical evaluation of antioxidant, anti-inflammatory, antimicrobial activities and the DNA / BSA binding45
Preparation of chitosan nanoparticles by ionotropic gelation technique: Effects of formulation parameters and in vitro characterization45
Design, synthesis, antiproliferative evaluation, and molecular docking study of new quinoxaline derivatives as apoptotic inducers and EGFR inhibitors45
Identification of alkaloids from Justicia adhatoda as potent SARS CoV-2 main protease inhibitors: An in silico perspective45
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 simulation45
Exploring the antibacterial activity of 1, 2 diaminoethane hexanedionic acid by spectroscopic, electronic, ELF, LOL, RDG analysis and molecular docking studies using DFT method45
Polyvinyl alcohol (PVA) mixed green–clay and aloe vera based polymeric membrane optimization: Peel-off mask formulation for skin care cosmeceuticals in green nanotechnology45
Solvent-driven self-assembly of two novel di- and tetra-nuclear Cu(II) bis(salamo)-based complexes45
Pegylated azelaic acid: Synthesis, tyrosinase inhibitory activity, antibacterial activity and cytotoxic studies44
Thermoluminescence study and evaluation of trapping parameters CaTiO3: RE (RE=Eu3+, Dy3+) phosphor for TLD applications44
Counteranion-driven self-assembly of di- and tetra-nuclear Zn(II) single‐armed salamo‐type complexes44
Tailoring of some novel bis-hydrazone metal chelates, spectral based characterization and DFT calculations for pharmaceutical applications and in-silico treatments for verification44
Synthesis, crystal structure, spectroscopic studies, NBO, AIM and SQMFF calculations of new pyridazinone derivative44
Environment friendly synthesis copper oxide nanoparticles and its antioxidant, antibacterial activities using Seaweed (Sargassum longifolium) extract44
Recent advances in the nanoparticles synthesis using plant extract: Applications and future recommendations44
Synthesis, crystal structure, DFT calculations, Hirshfeld surface analysis, energy frameworks, molecular dynamics and docking studies of novel isoxazolequinoxaline derivative (IZQ) as anti-cancer drug44
Antispasmodic activity of carnosic acid extracted from rosmarinus officinalis: Isolation, spectroscopic characterization, DFT studies, and in silico molecular docking investigations44
Synthesis, thermal and dielectric performance of PVA-SrTiO3 polymer nanocomposites44
In search of SARS CoV-2 replication inhibitors: Virtual screening, molecular dynamics simulations and ADMET analysis43
Evaluation of the anticancer potential of Hexadecanoic acid from brown algae Turbinaria ornata on HT–29 colon cancer cells43
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 complexes43
A critical review on recent trends on pharmacological applications of pyrazolone endowed derivatives43
Efficient toxic doxorubicin hydrochloride removal from aqueous solutions using facial alumina nanorods43
Green inspired synthesis of ZnO nanoparticles and its characterizations with biofilm, antioxidant, anti-inflammatory, and anti-diabetic activities43
Spectroscopic characterization (IR, UV-Vis), and HOMO-LUMO, MEP, NLO, NBO Analysis and the Antifungal Activity for 4-Bromo-N-(2-nitrophenyl) benzamide; Using DFT Modeling and In silico Molecular Docki43
An in silico-in vitro antimalarial and antimicrobial investigation of newer 7-chloroquinoline based Schiff-bases43
Synthesis of novel β-lactams: Antioxidant activity, acetylcholinesterase inhibition and computational studies43
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
Theoretical investigation of structure, anticancer activity and molecular docking of thiourea derivatives43
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 profiling43
Structural, theoretical and optical investigations of two lateral twisting trinuclear Co(II) and Ni(II) salamo type complexes43
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 ethylenediamine42
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 cyt42
Development of colorimetric cotton swab using molecular switching hydrazone probe in calcium alginate42
Synthesis, Characterization, and Antioxidant and Anticancer Activity of 1,4-Disubstituted 1,2,3-triazoles42
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 Zebrafish42
Novel NiO nanoparticles via phytosynthesis method: Structural, morphological and optical properties42
Preparation and luminescence characterization of Eu(III)-activated Forsterite for optoelectronic applications42
Mixed ligand transition metal(II) complexes: Characterization, spectral, electrochemical studies, molecular docking and bacteriological application42
A novel fluorescent sensor for fast and highly selective turn-off detection of Fe3+ in water and pharmaceutical samples using synthesized azopyrazole-benzenesulfonamide derivative42
Molecular docking identification for the efficacy of some zinc complexes with chloroquine and hydroxychloroquine against main protease of COVID-1942
Cobalt and ruthenium complexes with pyrimidine based schiff base: Synthesis, characterization, anticancer activities and electrochemotherapy efficiency42
Recent advancement in biogenic synthesis of iron nanoparticles42
Virgin and chemically functionalized amino acids as green corrosion inhibitors: Influence of molecular structure through experimental and in silico studies42
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) mechanisms41
Synthesis and characterization of 1D-Co/Zn MOFs having potential for efficient dye adsorption from wastewater41
Quantum computational, spectroscopic investigations on ampyra (4-aminopyridine) by dft/td-dft with different solvents and molecular docking studies41
Quality testing of spectrum-based valency descriptors for polycyclic aromatic hydrocarbons with applications41
Novel N-sulfonylphthalimides: Efficient synthesis, X-ray characterization, spectral investigations, POM analyses, DFT computations and antibacterial activity41
Synthesis, characterization and computational study on potential inhibitory action of novel azo imidazole derivatives against COVID-19 main protease (Mpro: 6LU7)41
Fabrication of Cu2O/Bi2S3 heterojunction photocatalysts with enhanced visible light photocatalytic mechanism and degradation pathways of tetracycline41
A nonsymmetric salamo-based turn-off fluorescent probe for the detection of Cu2+ and its structurally rare dinuclear Cu(II) complex41
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 HCl41
Green synthesis of antimicrobial silver nanoparticles using fruit extract of Glycosmis pentaphylla and its theoretical explanations41
Unusual fluorescence behavior of first 3d-3d′ heterobimetallic [Cu(II)2Mn(II)] complex bearing a bis(salamo)-based ligand41
Synthesis, experimental antimicrobial activity, theoretical vibrational analysis, quantum chemical modeling and molecular docking studies of (E)-4-(benzylideneamino)benzenesulfonamide41
Synthesis, spectroscopic characterizations, carbonic anhydrase II inhibitory activity, anticancer activity and docking studies of new Schiff bases of sulfa drugs41
Synthesis, molecular docking, molecular dynamic, quantum calculation, and antibacterial activity of new Schiff base-metal complexes41
Synthesis, adjustable-color emission and energy transfer of Ba2MgSi2O7:Sm3+, Bi3+ phosphors40
Structural, optical, dielectric and transport properties of ball mill synthesized ZnO–V2O5 nano-composites40
Sol-gel biosynthesis of nickel oxide nanoparticles using Cydonia oblonga extract and evaluation of their cytotoxicity and photocatalytic activities40
Novel fused pyridine derivatives containing pyrimidine moiety as prospective tyrosyl-tRNA synthetase inhibitors: Design, synthesis, pharmacokinetics and molecular docking studies40
Structural, optical, morphology characterization and DFT studies of nano sized Cu(II) complexes containing schiff base using green synthesis40
Synthesis, spectra (FT-IR, NMR) investigations, DFT, FMO, MEP, NBO analysis and catalytic activity of MoO2(VI) complex with ONO tridentate hydrazone Schiff base ligand40
Synthesis, structural characterization and optical nonlinear properties of two azo-β-diketones40
A chromone based Schiff base: An efficient colorimetric sensor for specific detection of Cu (II) ion in real water samples40
Investigation of structural, morphological, optical and electrical properties of Co/Ni co-doped ZnO thin films40
Phytosynthesis of cerium oxide nanoparticles and investigation of their photocatalytic potential for degradation of phenol under visible light40
Recent development in fluorescein derivatives40
Reddish-orange color tunable Sm3+ activated Gd3Al5O12 phosphors: Crystallographic and photophysical investigation for lighting applications40
Nonlinear Optical Studies of Conjugated Organic Dyes for Optical Limiting Applications40
Optimizing the biosynthesis parameters of iron oxide nanoparticles using central composite design40
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 complexes40
Design and synthesis of new flavonols as dual ɑ-amylase and ɑ-glucosidase inhibitors: Structure-activity relationship, drug-likeness, in vitro and in silico studies40
Corrosion inhibition performance of a structurally well-defined 1,2,3-triazole derivative on mild steel-hydrochloric acid interface40
Design, synthesis, biological evaluation, molecular docking, DFT calculations and in silico ADME analysis of (benz)imidazole-hydrazone derivatives as promising antioxidant, antifungal, and anti-acetyl40
Metal-/carboxylate-directed four d10 piperazine-amide-based coordination polymers for the fluorescent detection of nitrophenol and nitroaniline in various water environments39
Enhancement of multifunctional properties of leather surface decorated with silver nanoparticles (Ag NPs)39
Novel antioxidant quinoxaline derivative: Synthesis, crystal structure, theoretical studies, antidiabetic activity and molecular docking study39
Adsorption and removal of the harmful pesticide 2,4-dichlorophenylacetic acid from an aqueous environment via coffee waste biochar: Synthesis, characterization, adsorption study and optimization via B39
Structural-based virtual screening and identification of novel potent antimicrobial compounds against YsxC of Staphylococcus aureus39
Metal incorporated sulfonamides as promising multidrug targets: Combined enzyme inhibitory, antimicrobial, antioxidant and theoretical exploration39
Investigation of catalytic potential of sodium dodecyl sulfate stabilized silver nanoparticles for the degradation of methyl orange dye39
Structure, conformational dynamics, quantum mechanical studies and potential biological activity analysis of multiple sclerosis medicine ozanimod39
Computational investigation of bioactive 2,3-diaryl quinolines using DFT method: FT- IR, NMR spectra, NBO, NLO, HOMO-LUMO transitions, and quantum-chemical properties39
Synthesis, Molecular structure, Spectral Characterization, Molecular docking and biological activities of (E)-N-(2-methoxy benzylidene) anthracene-2-amine and Co(II), Cu(II) and Zn(II) complexes39
Anti-COVID-19 terpenoid from marine sources: A docking, admet and molecular dynamics study39
Synthesis and properties of copper doped zinc oxide thin films by sol-gel, spin coating and dipping: A characterization review39
Ceratonia Siliqua L seeds extract as eco-friendly corrosion inhibitor for carbon steel in 1 M HCl: Characterization, electrochemical, surface analysis, and theoretical studies39
Fabrication of biomimetic robust self-cleaning superhydrophobic wood with canna-leaf-like micro/nanostructure through morph-genetic method improved water-, UV-, and corrosion resistance properties39
Easy preparation of magnetic nanoparticles-rGO-chitosan composite beads: Optimization study on cefixime removal based on RSM and ANN by using Genetic Algorithm Approach39
Synthesis, spectral, structural features, electronic properties, biological activities, computational, wave function properties, and molecular docking studies of (E)-4-(((pentafluorophenyl) methylene)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 sulphate39
Experimental, DFT and MD evaluation of Nandina domestica Thunb. extract as green inhibitor for carbon steel corrosion in acidic medium38
Synthesis, vibrational analysis, molecular property investigation, and molecular docking of new benzenesulphonamide-based carboxamide derivatives against Plasmodium falciparum38
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-dichl38
Structural and optical characterization of trivalent samarium-activated LaAlO3 nanocrystalline materials for solid-state lighting38
Novel Isoxazolone Based Azo Dyes: Synthesis, Characterization, Computational, Solvatochromic UV-Vis Absorption and Biological Studies38
Facile fabrication of novel ceria-based nanocomposite (CYO-CSO) via co-precipitation: Electrochemical, photocatalytic and antibacterial performances38
Theoretical determination of a reaction intermediate: Fukui function analysis, dual reactivity descriptor and activation energy38
Water-stable europium(III) and terbium(III)-metal organic frameworks as fluorescent sensors to detect ions, antibiotics and pesticides in aqueous solutions38
Graphene functionalized hybrid nanomaterials for industrial-scale applications: A systematic review38
Molecular structure, Hirshfeld surface and density functional theoretical analysis of a NLO active chalcone derivative single crystal—A quantum chemical approach38
Novel adamantane-pyrazole and hydrazone hybridized: Design, synthesis, cytotoxic evaluation, SAR study and molecular docking simulation as carbonic anhydrase inhibitors38
Punica granatum pericarp extract catalyzed green chemistry approach for synthesizing novel ligand and its metal(II) complexes: Molecular docking/DNA interactions38