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	365
Improving copper(II) ion detection and adsorption from wastewater by the ligand-functionalized composite adsorbent	205
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	201
Assessing sustainable Lutetium(III) ions adsorption and recovery using novel composite hybrid nanomaterials	180
Synthesis and characterization of magnetic ZnCl2-activated carbon produced from coconut shell for the adsorption of methylene blue	141
Computational evaluation of major components from plant essential oils as potent inhibitors of SARS-CoV-2 spike protein	135
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	133
Lanthanides β-diketonate complexes as energy-efficient emissive materials: A review	115
Evaluation of the binding behavior of olmutinib (HM61713) with model transport protein: Insights from spectroscopic and molecular docking studies	114
Molecular structural aspects of organic corrosion inhibitors: Experimental and computational insights	114
Adsorption of doxorubicin hydrochloride onto thermally treated green adsorbent: Equilibrium, kinetic and thermodynamic studies	111
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	107
Synthesis, crystal structure, theoretical calculation, spectroscopic and antibacterial activity studies of copper(II) complexes bearing bidentate schiff base ligands derived from 4-aminoantipyrine: In	100
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	95
Synthesis, spectral characterization, crystal structure and antibacterial activity of nickel(II), copper(II) and zinc(II) complexes containing ONNO donor Schiff base ligands	93
Effective adsorption of doxorubicin hydrochloride on zirconium metal-organic framework: Equilibrium, kinetic and thermodynamic studies	92
Theoretical and experimental study of choline chloride-carboxylic acid deep eutectic solvents and their hydrogen bonds	91
Glucokinase activity enhancement by cellulose nanocrystals isolated from jujube seed: A novel perspective for type II diabetes mellitus treatment (In vitro)	91
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	88
Physical, biochemical, densitometric and spectroscopic techniques for characterization collagen from alternative sources: A review based on the sustainable valorization of aquatic by-products	88
Gold nanoparticles doped Polyvinyl Alcohol/Chitosan blend via laser ablation for electrical conductivity enhancement	86
Screening of potential drug from Azadirachta Indica (Neem) extracts for SARS-CoV-2: An insight from molecular docking and MD-simulation studies	84
Iron (III) and zinc (II) monodentate Schiff base metal complexes: Synthesis, characterisation and biological activities	83
An overview on applications of SwissADME web tool in the design and development of anticancer, antitubercular and antimicrobial agents: A medicinal chemist's perspective	82
Antimalarial potential of naphthalene-sulfonic acid derivatives: Molecular electronic properties, vibrational assignments, and in-silico molecular docking studies	82

Insight into non-covalent interactions in a tetrachlorocadmate salt with promising NLO properties: Experimental and computational analysis	80
Preparation methods of different nanomaterials for various potential applications: A review	79
Metallic nanoparticles as X-Ray computed tomography (CT) contrast agents: A review	77
Facile synthesis and applications of carbon nanotubes in heavy-metal remediation and biomedical fields: A comprehensive review	77
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	77
Synthesis, structural, molecular docking and spectroscopic studies of (E)-N'-(4-methoxybenzylidene)-5-methyl-1H-pyrazole-3-carbohydrazide	75
A review on development of bio-active thiosemicarbazide derivatives: Recent advances	75
Tailoring, structural elucidation, DFT calculation, DNA interaction and pharmaceutical applications of some aryl hydrazone Mn(II), Cu(II) and Fe(III) complexes	75
Laccase immobilized on chitosan-coated Fe3O4 nanoparticles as reusable biocatalyst for degradation of chlorophenol	74
In-vitro studies of Curcumin-β-cyclodextrin inclusion complex as sustained release system	74
Sol gel synthesis of zinc oxide nanoparticles and their application as nano-composite electrode material for supercapacitor	71
Biosynthesis, characterization and photocatalytic activity of ZnO nanoparticles using extracts of Justicia spicigera for the degradation of methylene blue	71
Synthesis and characterization of novel bioactive azo compounds fused with benzothiazole and their versatile biological applications	70
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	70
Insights into the structure activity relationship of nitrogen-containing heterocyclics for the development of antidepressant compounds: An updated review	69
Synthesis and biological activity of pyrimidines-containing hybrids: Focusing on pharmacological application	68
N–hydroxybenzothioamide derivatives as green and efficient corrosion inhibitors for mild steel: Experimental, DFT and MC simulation approach	68
RETRACTED: Nanomagnetic Salamo-based-Pd(0) Complex: an efficient heterogeneous catalyst for Suzuki–Miyaura and Heck cross-coupling reactions in aqueous medium	67
Structural inspection for novel Pd(II), VO(II), Zn(II) and Cr(III)- azomethine metal chelates: DNA interaction, biological screening and theoretical treatments	67
Synthesis, spectroscopy, crystal structure, TGA/DTA study, DFT and molecular docking investigations of (E)-4-(4-methylbenzyl)-6-styrylpyridazin-3(2H)-one	67
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	67
Green synthesis and Characterization of Copper oxide nanoparticles using Calotropis procera leaf extract and their different biological potentials	67
Interaction behavior of curcumin encapsulated onto functionalized SBA-15 as an efficient carrier and release in drug delivery	67
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	66
An investigation of two heterobimetallic [Cu(II)2Ln(III)] (Ln = La and Ce) complexes of a more flexible bis(salamo)‐type ligand	66
Tuning optical, dielectric, and electrical properties of Polyethylene oxide/Carboxymethyl cellulose doped with mixed metal oxide nanoparticles for flexible electronic devices	65
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)	65
Isatin containing heterocycles for different biological activities: Analysis of structure activity relationship	65
Adsorption studies of carbon dioxide and anionic dye on green adsorbent	64
Synthesis, growth, structural, spectroscopic, optical, thermal, DFT, HOMO–LUMO, MEP, NBO analysis and thermodynamic properties of vanillin isonicotinic hydrazide single crystal	64
Construction of bituminous coal vitrinite and inertinite molecular assisted by 13C NMR, FTIR and XPS	64
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	64
Experimental and theoretical study of new Schiff bases based on imidazo(1,2-a)pyridine as corrosion inhibitor of mild steel in 1M HCl	63
New carbazole-based organic dyes with different acceptors for dye-sensitized solar cells: Synthesis, characterization, dssc fabrications and density functional theory studies	62
Sulfamic acid/water complexes (SAA-H2O(1-8)) intermolecular hydrogen bond interactions: FTIR,X-ray, DFT and AIM analysis	62
An investigation into three-dimensional octahedral multi-nuclear Ni(II)-based complexes supported by a more flexible salamo-type ligand	62
Papaver somniferum as an efficient corrosion inhibitor for iron alloy in acidic condition: DFT, MC simulation, LCMS and electrochemical studies	62
Inhibitory activity of hydroxychloroquine on COVID-19 main protease: An insight from MD-simulation studies	62
Recent trends on bioplastics synthesis and characterizations: Polylactic acid (PLA) incorporated with tapioca starch for packaging applications	61
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	61
Phase recognition, structural measurements and photoluminescence studies of reddish-orange-emissive YAlO3:Sm3+ perovskite nanophosphors for NUV energized WLEDs	61
Thioglycoluril derivative as a new and effective corrosion inhibitor for low carbon steel in a 1 M HCl medium: Experimental and theoretical investigation	61
Wound dressing properties of functionalized environmentally biopolymer loaded with selenium nanoparticles	61
In search of RdRp and Mpro inhibitors against SARS CoV-2: Molecular docking, molecular dynamic simulations and ADMET analysis	61
Synthesis, crystal structure, vibrational spectral investigation, intermolecular interactions, chemical reactivity, NLO properties and molecular docking analysis on (E)-N-(4-nitrobenzylidene)-3-chloro	61
Electrochemical and isothermal adsorption studies on corrosion inhibition performance of β-cyclodextrin grafted polyacrylamide for X80 steel in oil and gas production	61
A highly selective naphthalene-fluorophore salamo-based chemosensor for sequential identification of Cu2+ and S2− ions in water applications	60
Design, synthesis, DNA binding, modeling, anticancer studies and DFT calculations of Schiff bases tethering benzothiazole-1,2,3-triazole conjugates	60
Computational Modeling: Theoretical Predictive Tools for Designing of Potential Organic Corrosion Inhibitors	60
Polymer complexes. LXXIV. Synthesis, characterization and antimicrobial activity studies of polymer complexes of some transition metals with bis-bidentate Schiff base	60

Empirical and computational studies on newly synthesis cyclohexylammonium perchlorate	60
Synthesis, characterization and theoretical exploration of pyrene based Schiff base molecules as corrosion inhibitor	60
Design, synthesis, characterization, molecular docking and computational studies of 3-phenyl-2-thioxoimidazolidin-4-one derivatives	59
Synthesis, in vitro α-amylase, α-glucosidase activities and molecular docking study of new benzimidazole bearing thiazolidinone derivatives	59
New α-Hydrazinophosphonic acid: Synthesis, characterization, DFT study and in silico prediction of its potential inhibition of SARS-CoV-2 main protease	58
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	58
Benzenesulfonohydrazides inhibiting urease: Design, synthesis, their in vitro and in silico studies	58
Synthesis of ZnO/CdO thin film for catalytic degradation of 4-nitrophenol	57
Molecular structure and mild steel/HCl corrosion inhibition of 4,5-Dicyanoimidazole: Vibrational, electrochemical and quantum mechanical calculations	57
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 B	57
Structural, molecular docking computational studies and in-vitro evidence for antibacterial activity of mixed ligand complexes	57
Purification of soybean oil from diazinon insecticide by iron-based metal organic framework: Effect of geometrical shape and simulation study	57
Synthesis of composite nanopowder through Mn doped ZnS-CdS systems and its structural, optical properties	57
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	57
Synthesis optimization, DFT and physicochemical study of chitosan sulfates	56
Recent advances in schiff base metal complexes derived from 4-aminoantipyrine derivatives and their potential applications	56
Synthesis, co-crystal structure, and DFT calculations of a multicomponent co-crystal constructed from 1H-benzotriazole and tetrafluoroterephthalic acid	55
Green synthesis and characterization studies of biogenic zirconium oxide (ZrO2) nanoparticles for adsorptive removal of methylene blue dye	55
Preparation and study of nonlinear response of embedding ZnO nanoparticles in PVA thin film by pulsed laser ablation	55
Diverse coordination of isoniazid hydrazone Schiff base ligand towards iron(III): Synthesis, characterization, SC-XRD, HSA, QTAIM, MEP, NCI, NBO and DFT study	55
Surface modification of Carbon-Based Nanoadsorbents for the Advanced Wastewater Treatment	55
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	54
Synthesis, crystal structure, hirshfeld surface analysis, DFT calculations, anti-diabetic activity and molecular docking studies of (E)-N’-(5-bromo-2-hydroxybenzylidene) isonicotinohydrazide	54
Synthesis and spectroscopic properties of two different structural Schiff base Zn(II) complexes constructed with/without auxiliary ligands	54
A new type Co(II)-based photocatalyst for the nitrofurantoin antibiotic degradation	54
Investigation of Typha Latifolia (TL) as potential biosorbent for removal of the methyl orange anionic dye in the aqueous solution. Kinetic and DFT approaches	54
Molecular structure aspects and molecular reactivity of some triazole derivatives for corrosion inhibition of aluminum in 1 M HCl solution	54
Synthesis, experimental and computational study of a non-centrosymmetric material 3-methylbenzylammonium trioxonitrate	54
Photo-assisted advanced oxidation processes for efficient removal of anionic and cationic dyes using Bentonite/TiO2 nano-photocatalyst immobilized with silver nanoparticles	53
A comprehensive review on pyrimidine analogs-versatile scaffold with medicinal and biological potential	53
Preparation of chitosan nanoparticles by ionotropic gelation technique: Effects of formulation parameters and in vitro characterization	53
Extraction, purification, structural characterization, and antioxidant activity of polysaccharides from Wheat Bran	53
Quality testing of distance-based molecular descriptors for benzenoid hydrocarbons	53
A review in nanopolymers for drilling fluids applications	53
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	53
Gravimetric, electrochemical and theoretical study, and surface analysis of novel epoxy resin as corrosion inhibitor of carbon steel in 0.5 M H2SO4 solution	53
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	53
Recent advances in the nanoparticles synthesis using plant extract: Applications and future recommendations	52
The investigation on first Co(III) pyridine-including half-salamo-like complexes	52
Ultrasound-based synthesis, SC-XRD, NMR, DFT, HSA of new Schiff bases derived from 2-aminopyridine: Experimental and theoretical studies	52
Evaluation of the anticancer potential of Hexadecanoic acid from brown algae Turbinaria ornata on HT–29 colon cancer cells	51
Titanium(IV) complex containing ONO-tridentate Schiff base ligand: Synthesis, crystal structure determination, Hirshfeld surface analysis, spectral characterization, theoretical and computational stud	51
Tailoring of some novel bis-hydrazone metal chelates, spectral based characterization and DFT calculations for pharmaceutical applications and in-silico treatments for verification	51
Effect of replacement of Bi2O3 by Li2O on structural, thermal, optical and other physical properties of zinc borate glasses	51
Synthesis, characterization, vibrational analysis and computational studies of a new Schiff base from pentafluoro benzaldehyde and sulfanilamide	50
Efficient toxic doxorubicin hydrochloride removal from aqueous solutions using facial alumina nanorods	50
All-solid-state Z-scheme nanojunction PW12/Ag/ZnO photocatalyst: Effective carriers transfer promotion and enhanced visible light driven	50
Two new copper (II) carboxylate complexes based on N,N,N',N'-tetramethylethyleneamine: Synthesis, crystal structures, spectral properties, dft studies and hirshfeld surface analysis	50
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	50
Synthesis, crystal structure, fluorescence properties and theoretical calculations of heterobimetallic 3d–4f complex with a flexible bis(salamo)‐type ligand	50
Effect of dual-beam laser radiation for synthetic SnO2/Au nanoalloy for antibacterial activity	50
Single crystal investigations, spectral analysis, DFT studies, antioxidants, and molecular docking investigations of novel hexaisothiocyanato chromate complex	50
Reddish-orange color tunable Sm3+ activated Gd3Al5O12 phosphors: Crystallographic and photophysical investigation for lighting applications	49
Green synthesis of antimicrobial silver nanoparticles using fruit extract of Glycosmis pentaphylla and its theoretical explanations	49
Polyvinyl alcohol (PVA) mixed green–clay and aloe vera based polymeric membrane optimization: Peel-off mask formulation for skin care cosmeceuticals in green nanotechnology	49
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	49
Environment friendly synthesis copper oxide nanoparticles and its antioxidant, antibacterial activities using Seaweed (Sargassum longifolium) extract	49
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	49
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 Docki	49
On neighborhood Zagreb index of product graphs	49
Preparation of antibacterial film-based biopolymer embedded with vanadium oxide nanoparticles using one-pot laser ablation	49
Facile fabrication of novel ceria-based nanocomposite (CYO-CSO) via co-precipitation: Electrochemical, photocatalytic and antibacterial performances	49
Synthesis, crystal structure, DFT calculations, Hirshfeld surface analysis, energy frameworks, molecular dynamics and docking studies of novel isoxazolequinoxaline derivative (IZQ) as anti-cancer drug	49
Acid-treated clay materials (Southwestern Tunisia) for removing sodium leuco-vat dye : Characterization, adsorption study and activation mechanism	49
Metal-/carboxylate-directed four d10 piperazine-amide-based coordination polymers for the fluorescent detection of nitrophenol and nitroaniline in various water environments	48
Synthesis, Characterization, and Antioxidant and Anticancer Activity of 1,4-Disubstituted 1,2,3-triazoles	48
Identification of alkaloids from Justicia adhatoda as potent SARS CoV-2 main protease inhibitors: An in silico perspective	48
An in silico-in vitro antimalarial and antimicrobial investigation of newer 7-chloroquinoline based Schiff-bases	48
Crystal structure, DFT studies and thermal characterization of new luminescent stannate (IV) based inorganic-organic hybrid compound	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
Green inspired synthesis of ZnO nanoparticles and its characterizations with biofilm, antioxidant, anti-inflammatory, and anti-diabetic activities	47
A critical review on recent trends on pharmacological applications of pyrazolone endowed derivatives	47
Isolation, characterization, in vitro anticancer activity, dft calculations, molecular docking, bioactivity score, drug-likeness and admet studies of eight phytoconstituents from brown alga sargassum	47
Solvent-driven self-assembly of two novel di- and tetra-nuclear Cu(II) bis(salamo)-based complexes	47
Structurally characterized salamo-based mononuclear Cu(II) complex fluorogenic sensor with high selectivity for CN− and Cys-Cys	47
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	47
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	47
Investigation of structural, morphological, optical and electrical properties of Co/Ni co-doped ZnO thin films	47
Synthesis, in vitro bio-evaluation, and molecular docking study of thiosemicarbazone-based isatin/bis-Schiff base hybrid analogues as effective cholinesterase inhibitors	46
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	46

Structural, theoretical and optical investigations of two lateral twisting trinuclear Co(II) and Ni(II) salamo type complexes	46
Design, synthesis, antiproliferative evaluation, and molecular docking study of new quinoxaline derivatives as apoptotic inducers and EGFR inhibitors	46
Computational investigation of bioactive 2,3-diaryl quinolines using DFT method: FT- IR, NMR spectra, NBO, NLO, HOMO-LUMO transitions, and quantum-chemical properties	46
Counteranion-driven self-assembly of di- and tetra-nuclear Zn(II) single‐armed salamo‐type complexes	46
Effect of cerium dopant on the structural and electrical properties of SrMnO3 single perovskite	46
2D isostructural Ln(III)-based coordination polymer derived from Imidazole carboxylic acid: Synthesis, structure and magnetic behavior	46
Exploring the antibacterial activity of 1, 2 diaminoethane hexanedionic acid by spectroscopic, electronic, ELF, LOL, RDG analysis and molecular docking studies using DFT method	46
Synthesis and characterization of 1D-Co/Zn MOFs having potential for efficient dye adsorption from wastewater	45
Synthesis of novel β-lactams: Antioxidant activity, acetylcholinesterase inhibition and computational studies	45
Recent development in fluorescein derivatives	45
Mixed ligand transition metal(II) complexes: Characterization, spectral, electrochemical studies, molecular docking and bacteriological application	45
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	45
Pegylated azelaic acid: Synthesis, tyrosinase inhibitory activity, antibacterial activity and cytotoxic studies	45
Preparation and luminescence characterization of Eu(III)-activated Forsterite for optoelectronic applications	45
Synthesis, crystal structure, spectroscopic studies, NBO, AIM and SQMFF calculations of new pyridazinone derivative	45
Thermoluminescence study and evaluation of trapping parameters CaTiO3: RE (RE=Eu3+, Dy3+) phosphor for TLD applications	45
Synthesis, thermal and dielectric performance of PVA-SrTiO3 polymer nanocomposites	45
Structural-based virtual screening and identification of novel potent antimicrobial compounds against YsxC of Staphylococcus aureus	45
Theoretical investigation of structure, anticancer activity and molecular docking of thiourea derivatives	45
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	45
Structural and optical characterization of trivalent samarium-activated LaAlO3 nanocrystalline materials for solid-state lighting	45
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	45
Synthesis, adjustable-color emission and energy transfer of Ba2MgSi2O7:Sm3+, Bi3+ phosphors	45
Theoretical determination of a reaction intermediate: Fukui function analysis, dual reactivity descriptor and activation energy	45
Easy preparation of magnetic nanoparticles-rGO-chitosan composite beads: Optimization study on cefixime removal based on RSM and ANN by using Genetic Algorithm Approach	44
In search of SARS CoV-2 replication inhibitors: Virtual screening, molecular dynamics simulations and ADMET analysis	44
Synthesis, molecular docking, molecular dynamic, quantum calculation, and antibacterial activity of new Schiff base-metal complexes	44
Antispasmodic activity of carnosic acid extracted from rosmarinus officinalis: Isolation, spectroscopic characterization, DFT studies, and in silico molecular docking investigations	44
Synthesis and properties of copper doped zinc oxide thin films by sol-gel, spin coating and dipping: A characterization review	44
Unusual fluorescence behavior of first 3d-3d′ heterobimetallic [Cu(II)2Mn(II)] complex bearing a bis(salamo)-based ligand	43
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	43
Synthesis, spectroscopic characterizations, carbonic anhydrase II inhibitory activity, anticancer activity and docking studies of new Schiff bases of sulfa drugs	43
Molecular docking identification for the efficacy of some zinc complexes with chloroquine and hydroxychloroquine against main protease of COVID-19	43
A chromone based Schiff base: An efficient colorimetric sensor for specific detection of Cu (II) ion in real water samples	43
Synthesis, antimicrobial, anticancer activities, PASS prediction, molecular docking, molecular dynamics and pharmacokinetic studies of designed methyl α-D-glucopyranoside esters	43
Design, synthesis, in vitro anticancer and antimicrobial evaluation, SAR analysis, molecular docking and dynamic simulation of new pyrazoles, triazoles and pyridazines based isoxazole	43
Catharanthus roseus leaf extract mediated Ag-MgO nanocatalyst for photocatalytic degradation of Congo red dye and their antibacterial activity	43
Synthesis and characterization of N-(2-aminophenyl)- 2-(5-methyl-1H-pyrazol-3-yl) acetamide (AMPA) and its use as a corrosion inhibitor for C38 steel in 1 M HCl. Experimental and theoretical study	43
Cobalt and ruthenium complexes with pyrimidine based schiff base: Synthesis, characterization, anticancer activities and electrochemotherapy efficiency	43
Anti-COVID-19 terpenoid from marine sources: A docking, admet and molecular dynamics study	43
Virgin and chemically functionalized amino acids as green corrosion inhibitors: Influence of molecular structure through experimental and in silico studies	43
Molecular structure, Hirshfeld surface and density functional theoretical analysis of a NLO active chalcone derivative single crystal—A quantum chemical approach	43
Novel NiO nanoparticles via phytosynthesis method: Structural, morphological and optical properties	43
Optimizing the biosynthesis parameters of iron oxide nanoparticles using central composite design	43
Quality testing of spectrum-based valency descriptors for polycyclic aromatic hydrocarbons with applications	43
Fabrication of Cu2O/Bi2S3 heterojunction photocatalysts with enhanced visible light photocatalytic mechanism and degradation pathways of tetracycline	42
A novel fluorescent sensor for fast and highly selective turn-off detection of Fe3+ in water and pharmaceutical samples using synthesized azopyrazole-benzenesulfonamide derivative	42
Facile Synthesis of Mn doped Bi2S3 Photocatalyst for Efficient Degradation of Organic Dye under Visible-Light Irradiation	42
Unsymmetrical Ni(II) Schiff base complex: Synthesis, spectral characterization, crystal structure analysis, Hirshfeld surface investigation, theoretical studies, and antibacterial activity	42
Novel Isoxazolone Based Azo Dyes: Synthesis, Characterization, Computational, Solvatochromic UV-Vis Absorption and Biological Studies	42
Nonlinear Optical Studies of Conjugated Organic Dyes for Optical Limiting Applications	42
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	42
Synthesis, spectral studies, DFT, biological evaluation, molecular docking and dyeing performance of 1-(4-((2-amino-5-methoxy)diazenyl)phenyl) ethanone complexes with some metallic ions	42
A nonsymmetric salamo-based turn-off fluorescent probe for the detection of Cu2+ and its structurally rare dinuclear Cu(II) complex	42
Synthesis, structural characterization and optical nonlinear properties of two azo-β-diketones	42
Novel fused pyridine derivatives containing pyrimidine moiety as prospective tyrosyl-tRNA synthetase inhibitors: Design, synthesis, pharmacokinetics and molecular docking studies	42
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	42
Construction of a Macromolecular Structure Model for Zhundong Subbituminous Coal	41
Investigation of catalytic potential of sodium dodecyl sulfate stabilized silver nanoparticles for the degradation of methyl orange dye	41
Study of structural and spectroscopic characteristics of novel color tunable yellowish-white Dy3+ doped Gd4Al2O9 nanophosphors for NUV-based WLEDs	41
A rare hetero-bimetallic Zn(II)/Ca(II) Schiff base complex: Synthesis, crystal structure, DFT, molecular docking and unveiling antimicrobial activity	41
Quantum computational, spectroscopic investigations on ampyra (4-aminopyridine) by dft/td-dft with different solvents and molecular docking studies	41
Synthesis, crystal structure, spectral characterization and Hirshfeld surface analysis of (E)-N′-(3-ethoxy-4-hydroxybenzylidene)-4-fluorobenzohydrazide single-crystal – a novel NLO active material	41
Nanogels: An overview of properties, biomedical applications, future research trends and developments	41
Deep red emissive octacoordinated heteroleptic Sm(III) complexes: Preparation and spectroscopic investigation	41
Nanoarchitectonics of GO/PANI/CoFe2O4 (Graphene Oxide/polyaniline/Cobalt Ferrite) based hybrid composite and its use in fabricating symmetric supercapacitor devices	41
Enhancement of multifunctional properties of leather surface decorated with silver nanoparticles (Ag NPs)	41
Novel antioxidant quinoxaline derivative: Synthesis, crystal structure, theoretical studies, antidiabetic activity and molecular docking study	41
The effect of different counter-anions on two nonsymmetric salamo-type copper(II) complexes with different structures	41
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	41
Biosynthesis of zinc oxide nanoparticles using aqueous extract of Andrographis alata: Characterization, optimization and assessment of their antibacterial, antioxidant, antidiabetic and anti-Alzheimer	41
Corrosion inhibition performance of a structurally well-defined 1,2,3-triazole derivative on mild steel-hydrochloric acid interface	41
Synthesis, characterization and computational study on potential inhibitory action of novel azo imidazole derivatives against COVID-19 main protease (Mpro: 6LU7)	41
In vitro α-glucosidase and α-amylase inhibitory potential and molecular docking studies of benzohydrazide based imines and thiazolidine-4-one derivatives	41
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	41
Synthesis, experimental antimicrobial activity, theoretical vibrational analysis, quantum chemical modeling and molecular docking studies of (E)-4-(benzylideneamino)benzenesulfonamide	41
Investigation on structural, spectroscopic, DFT, biological activity and molecular docking simulation of essential oil Gamma-Terpinene	41
Novel sol-gel synthesis of CeO2 nanoparticles using Morinda citrifolia L. fruit extracts: Structural and optical analysis	41
Experimental, DFT and MD evaluation of Nandina domestica Thunb. extract as green inhibitor for carbon steel corrosion in acidic medium	40
Excellent photocatalysis of Bi2WO6 structured with oxygen vacancies in degradation of tetracycline	40
Synthesis, spectral, structural features, electronic properties, biological activities, computational, wave function properties, and molecular docking studies of (E)-4-(((pentafluorophenyl) methylene)	40
A more flexible long-chain bis(salamo)-like fluorescent probe based on FRET and ICT effects for the identification of aluminum ion in the environment and plants	40
A comprehensive review on regulatory invention of nano pesticides in Agricultural nano formulation and food system	40
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) complexes	40
Metal incorporated sulfonamides as promising multidrug targets: Combined enzyme inhibitory, antimicrobial, antioxidant and theoretical exploration	40
Isatin-Schiff's base and chalcone hybrids as chemically apoptotic inducers and EGFR inhibitors; design, synthesis, anti-proliferative activities and in silico evaluation	40
Structure, conformational dynamics, quantum mechanical studies and potential biological activity analysis of multiple sclerosis medicine ozanimod	40
Synthesis, crystal structure, DFT, α-glucosidase and α-amylase inhibition and molecular docking studies of (E)-N'-(4-chlorobenzylidene)-5-phenyl-1H-pyrazole-3-carbohydrazide	40
Graphene functionalized hybrid nanomaterials for industrial-scale applications: A systematic review	40
Novel River Sediment@ZnO Co nanocomposite for photocatalytic degradation and COD reduction of crystal violet under visible light	40
Synthesis, vibrational analysis, molecular property investigation, and molecular docking of new benzenesulphonamide-based carboxamide derivatives against Plasmodium falciparum	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
Structural, optical, thermal and other physical properties of Bi2O3 modified Lithium Zinc Silicate glasses	39
Cytotoxicity evaluation of green synthesized ZnO and Ag-doped ZnO nanoparticles on brain glioblastoma cells	39
Eco-friendly approach to corrosion inhibition of AA5083 aluminum alloy in HCl solution by the expired Vitamin B1 drugs	39