Journal of Molecular Structure

Article	Citations
Editorial Board	219
Investigating the role of indole and quinazolinone-based hybrid analogues with ketoamide fragment and alkyl extension for potential PL inhibition	195
Synthesis, characterization, non-linear optical and DNA binding properties of a Schiff base ligand and its Cu(II) and Zn(II) complexes	151
Crystal structure, spectral investigation, thermal properties and evaluation of the antimicrobial behavior of a new 2D polymeric Mn(II): (C6H9N2)2[Mn(C2O4)2].H2O	128
Combined experimental and DFT-TDDFT computational, structural and study effect of inter-diffusion Cu into CdTe thick film by annealing for optoelectronics	124
Synthesis, characterization, and antibacterial activity of dibenzildithiocarbamate derivates and Ni(II)–Cu(II) coordination compounds	119
Trinuclear nickel (II) string complexes and copper (II) coordination polymer with pyrazine modulated unsymmetrical dipyridylamino ligand: Synthesis, structure and bioactivity properties with molecular	111
The effect of ligand/ metal-ligand ratio on the structural architectures of five different 1D zinc(II) coordination polymers with pyridyl derivative ligands	100
Effective Hydrogen Production from Sodium Borohydride using Reusable Cobalt Based Metal-Organic Framework Supported Polyurethane Sponge	100
Assessment of the electrostatic binding of ferrocenylmethyl-nitroaniline derivatives to DNA: A combined experimental and theoretical study	98
Mechanochromic properties of acridine heterocyclic derivatives with a donor-acceptor configuration	95
Design, synthesis, and biological evaluation of eugenol-isoxazoline hybrid derivatives as potential anti-leishmanial agents	95
Evaluation of the antioxidant activity for 2,3-dihydroquinazolin-4(1H)-one and derivatives. An experimental and theoretical study	94
Noncovalent interactions and electron transfer between 1,3,5-trinitro-1,3,5-triazinane and Al3O3−	93
Comparing Microcrystal Electron Diffraction (MicroED) and X-ray crystallography as methods for structure determination of Oseltamivir phosphate	89
The effect of π-extended indoleninyl-dibenzotetraaza[14]annulenes on their third-order nonlinear optical properties	88
Exploration of key electronic properties and optical nonlinearity of diamine based Schiff bases: Spectroscopic characterization and DFT study	88
Quinoxaline based Schiff bases: An effective calorimetric chemosensor for cyanide ion detection, application in logic gate and DFT studies	87
Synthesis, crystal structure, spectroscopic properties, thermal behavior and DFT studies of a new organic-inorganic hybrid [4FBzTPP]2[CoBr4]	85
Synthesis, computational study, and antileishmanial and antifungal evaluation of phenoxyacetophenone hydrazones bearing a 4-arylthiazole moiety	85
Synthesis, NMR, FT-IR, FT-Raman spectra and thermal studies of Choline bis(trifluoromethylsulfonyl)imide ionic liquid combined with DFT calculations	85
Palladium(II) complexes of thiobenzamide derivative ligands: Synthesis, crystal structure, supramolecular architecture, Hirshfeld surface analysis, and in vitro antibacterial and antifungal activities	84
Synthesis, structure determination, molecular interaction, optical, thermal and anticancer activity studies, pharmacokinetic evaluation, and in-silico analysis of monocarbonyl curcumin derivative: An	80
Synthesis, characterization, antioxidant, and molecular docking studies on COVID-19 and breast cancer of novel Cr3+, Mn2+, and VO2+ chelates obtained from novel Schiff base hydrazone ligand	79
Carbazole/triphenylamine-functionalized phenanthro[4,5-abc]phenazines: Synthesis and luminescence properties	79

Synthesis of Pd(II) and Ag(I) complexes with pyrazole thiosemicarbazone: characterization of the molecular structure by DFT/X-ray diffraction, in vitro antibacterial activity and molecular docking stu	78
Novel tetradentate N2O2 water-soluble Schiff Base and its Al(III) complex: synthesis, structural characterization, and correlations between structure and stability against hydrolysis	77
RETRACTED: Two transition metal coordination polymers: Magnetic properties and treatment activity on the chronic renal failure by reducing the expression of the MCP-1 and angiotensinogen in the renal	76
Retraction notice to “Two new Cu(II) coordination polymer nanostructures induce human oral squamous cell carcinoma apoptotic cell death in vitro and in vivo” [Journal of Molecular Structure 1200 (2020	75
RETRACTED: Two coordination polymers: selective detection of TNP and treatment activity on uterine fibroids combined with ultrasound treatment via inducing cancer cell apoptosis	75
RETRACTED: Two new mixed ligand coordination polymers: Photo-catalytic properties, treatment and nursing application values on puerperal infection	74
Retraction notice to "A fluorescent channel-type Eu(III)-organic framework for selective detection of Fe3+ ion and protective effect against Parkinson disease by increasing mitochondrial complex activ	74
RETRACTED: Two new Cd(II) coordination polymers: Luminescent, photocatalytic properties and application values on children bronchopneumonia	73
RETRACTED: Two mixed-ligand Cu(II) coordination polymers: Magnetic properties and inhibitory activity on the osteosarcoma by reducing the expression of the estrogen receptor	72
Syntheses, crystal structures, luminescence, Hirshfeld surface analyses and thermal properties of biphenyl carbazole derivatives	72
The effect of halo-substituents on physical properties based on 1,3,5-triarylbenzenes: Synthesis, crystal structure and Hirshfeld surface	70
Unexplored σ-hole and π-hole interactions in (X2CY)2 complexes (X = F, Cl; Y = O, S)	70
Switchable nanoparticles based on Fe(II)-Au(I) spin-crossover coordination polymer	69
Structural regulation and photophysical insights into zero-dimensional organic copper(I) halides with thiophene-substituted phosphonium cation	69
Chemical structure and ACE inhibitory activity of polysaccharide from Artemisia vulgaris L.	68
Recent development of Schiff-base metal complexes as therapeutic agents for lung cancer	68
Structural, theoretical and optical investigations of two lateral twisting trinuclear Co(II) and Ni(II) salamo type complexes	67
Novel triphenylamine-pyrene-based AIEgens: Specific detection and imaging of H2O2 in aqueous solution and cells	67
Crystal engineering of Pb(II)-salen coordination polymer enforced for the selective fluorescence NACs sensing activity in a dispersed aqueous medium: A combined experimental and theoretical DFT monolo	67
Synthesis, luminescence properties and computation studies of two-coordinate N-heterocyclic carbene (NHC) copper(I) complexes bearing quinoline derivatives as ligands	67
One-step facile synthesis of the photocatalyst using pyrolyzed terephthalic acid and m-phenylenediamine composite for Cr(VI) reduction in aqueous solutions	67
FeCl3 induced sonochemical heteroarylation: Synthesis of meridianin alkaloid analogues for their in silico/in vitro evaluation against SIRT1	67
Investigating the efficacy of phenolic Schiff bases as corrosion inhibitors for mild steel in acidic environments: Integrating experimental and theoretical approaches (Part B)	65
Synthesis of bilaterally thiadiazole substituted vic-dioxime ligands and investigation of their polymeric metal complexes	63
Economical, efficient, and environmentally friendly synthesis strategy of O-Alkylation strategy based on phenolphthalein reactions with electrophiles: Characterization, DFT study, and molecular dockin	62
The advancement of molybdenum disulfide quantum dots nanoparticles as nanocarrier for drug delivery systems: Cutting-edge in dual therapeutic roles	62
Synthesis, structure, optical and thermal analysis of the new compound of the new compound organo-metallic (C5H6N)2TeCl6	62
Design and synthesis of new nicotinamide derivatives generated via Suzuki Miyaura coupling as potential anticancer hits targeting pancreatic cancer cell line MIA PaCa-2	62
Synthesis, characterization, crystal structure and antibacterial activity studies of cobalt(II) and zinc(II) complexes containing halogen quinoline Schiff base ligand	62
DFT, Molecular Docking, Molecular Dynamics Simulation, MMGBSA Calculation and Hirshfeld Surface Analysis of 5-Sulfosalicylic Acid	61
Enhancing photocatalytic dye degradation efficiency through the utilization of shock wave effects on neodymium oxide (Nd2O3)	61
Multifunctional anti-Alzheimer's agents: Synthesis, biological evaluation, and molecular docking study of new 2-phenoxyacetamide/3-phenoxypropanamide/4-oxobutanamide derivatives	61
Ring-chain tautomerism of vicinal hydroxyimines bearing sulfolane moiety	61
Alkali metals and ammonium as cations in dioxidovanadium(V) complexes with Schiff base ligands – structure, solubility and stability in biological media	61
Spectroscopic (FT-IR, FT-Raman) investigation, topological (QTAIM, RDG, ELF) analysis, drug-likeness and anti-inflammatory activity study on 2-methylaminobenzoic acid alkaloid	61
Amelioration potential of synthetic oxime chemical cores against multiple sclerosis and Alzheimer's diseases: Evaluation in aspects of in silico and in vitro experiments	61
Biocatalyst mediated green approach for 1,8-dioxo-octahydroxanthenes: SCXRD, Hirshfeld analysis and DFT studies as inhibitors of HIV reverse transcriptase	61
Facile synthesis, pharmacological and In silico analysis of succinimide derivatives: An approach towards drug discovery	60
Inclusion complexes of α-cyclodextrin with p-aminobenzoic acid and nicotinic acid: Crystal structure, DSC and IR spectroscopy analysis in solid state and 1H NMR and ITC calorimetric studies of complex	60
Chelated calcium 1D coordination polymer: Crystal growth, characterization and Z scan studies	60
Investigation of structural, morphological, optical and electrical properties of Co/Ni co-doped ZnO thin films	60
Fine characterization of the macromolecular structure of Shanxi low-rank coal	60
An experimental-computational study on thermodynamic properties and intermolecular interactions of binary mixtures composed of quaternary ammonium salts-based deep eutectic solvents and [ETN] or [ACN]	60
Organyltellurium(IV) complexes incorporating Schiff base ligand derived from 2-hydroxy-1-naphthaldehyde: Preparation, spectroscopic investigations, antimicrobial, antioxidant activities, DFT, MESP, NB	59
Synthesis, characterization of new heterocyclic compound: pyrazolyl hydrazino quinoxaline derivative: 3-[5-(hydroxy1methyl)-1-phenylpyrazol-3-yl]-2-[2, 4, 5-trimethoxybenzylidine] hydrazonyl-quinoxali	59
Synthesis, NMR, X-ray crystallography and DFT studies of some regioisomers possessing imidazole heterocycles	58
New enaminone sesquiterpenic: TiCl4-catalyzed synthesis, spectral characterization, crystal structure, Hirshfeld surface analysis, DFT studies and cytotoxic activity	57
A simple methyl substitution of 3-acetylcoumarin thiosemicarbazone enhances cellular autophagy flux, reduces inflammation and ameliorates rough eye phenotype in the Drosophila model of Alzheimer's dis	57
Structure co-ordination of solitary amino acids as ligands in metal-organic frameworks (MOFs): A comprehensive review	57
Synthesis, characterization and bioactivity of novel 8-hydroxyquinoline derivatives: Experimental, molecular docking, DFT and POM analyses	57

Synthesis and in vitro anticancer activity evaluation of spiro[indolo[2,1-b]quinazoline-pyrano[2,3-c]pyrazole] via sequential four-component reaction	57
Synthesis of novel antipyrine-azole-S-alkyl derivatives antimicrobial activity, molecular docking, and computational studies	57
Green synthesis of antimicrobial silver nanoparticles using fruit extract of Glycosmis pentaphylla and its theoretical explanations	56
Cross-copling reaction to access a library of eudesmane-type methylene lactones with quinoline or isoquinoline substituent	55
Dithiocarbamates and dithiocarbonates containing 6-nitrosaccharin scaffold: Synthesis, antimycobacterial activity and in silico target prediction using ensemble docking-based reverse virtual screening	55
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	55
Annealing temperature effect on structural and optoelectronic properties of γ-In2Se3 thin films towards highly stable photodetector applications	55
Synthesis, characterization and evaluation of optical band gap of new semiconductor polymers with N-aryl- 2,5-diphenyl-pyrrole units	55
Synthesis, crystallographic structure, Hirshfeld surface analysis and DFT calculations of Schiff base (Z)-4-methyl-2-(((3-nitrophenyl)imino)methyl)phenol	54
The syntheses, structural and biological studies of Co(II) complexes of 1,2-Bis(pyridin-4-yl)ethane with 2-aminobenzene-1,4-disulfonic acid and 2,6-pyridinedicarboxylic acid	54
Crystal structures and syntheses of four novel Cu(I)-MOFs with in-situ reduced of Cu(II) and highly efficient fluorescent sensor for trace nitroaromatics	54
Design, synthesis, crystal structure and anticancer activity of organotin(IV)-rhein carboxylates	54
Crystal structure, Hirshfeld analysis and computational study on tin (IV) complex: Insights from synthesis, spectroscopic, anticancer activity and molecular docking studies	54
Editorial Board	53
Proton-conducting cobalt(II) hydrogen-bonded organic framework driven by coordinated water molecules with slow magnetic relaxation	53
Research progress of phosphorescent probe for biological imaging	53
Development, structural, spectroscopic and in silico investigation of new complexes relevant as anti-toxoplasma metallopharmacs	53
Synthesis of ESIPT fluorophores with two intramolecular H-bonding functionalities: Reversible mechanofluorochromism and conformation controlled solid state fluorescence efficiency	53
Structural characterization, spectral investigation and antimicrobial studies Of ZnWO4 and Zn0.9Cu0.1WO4 nanoparticles synthesized by microwave and sucrose mediated solgel method	53
Magnetically recyclable nano-sized Fe3O4@TiO2 heterogeneous photocatalyst for 2-substituted benzimidazoles synthesis under visible light	53
Selective recognition of Pb(II) and Cr(III) by novel maleic hydrazide-based 1,2,3-triazole linked derivatives	53
Exploring the reactivity of benzotriazole derivatives: Mayr's approach and density functional theory analysis	53
Combustion assisted spectroscopic investigation of Dy3+ activated SrYAl3O7 phosphor for LED and TLD applications	53
Synthesis, crystal structure, Hirshfeld surface, QTAIM, NCI-RDG, DFT and molecular docking studies of 4-(aryl)-1,4-dihydro-N,1-dimethyl-6-(methylthio)-3,5-dinitropyridin-2-amines	52
Potential of phytocompounds from Brassica oleracea targeting S2-domain of SARS-CoV-2 spike glycoproteins: Structural and molecular insights	52
Anticancer activities of tetra-, penta-, and hexacyclic phenothiazines modified with quinoline moiety.	52
Nickel (II), Copper (II), and Zinc (II) Complexes of N-bis (4-methoxybenzyl) Dithiocarbamate: Synthesis, Characterization Studies, and Evaluation of Antitumor Activity	52
Multicomponent one-pot synthesis of luminescent imidazo [1,2-a]pyridine-3-amines. Studies of fluorescence, solvatochromism, TD-DFT calculations and bioimaging application	52
A novel coumarin-derived fluorescent probe for real-time detection of pH in living zebrafish and actual food samples	52
Design, synthesis, biological evaluation, and molecular docking of euparin and 2‑hydroxy acetophenone hydrazone derivatives as potential AchE inhibitors	52
Qualitative and semi-quantitative phase analysis of TiO2 thin layers by Raman imaging	52
Cocrystals of flavonoids with 4,4′-ethylenebispyridine: Crystal structures analysis, dissolution behavior, and anti-tumor activity	52
Binuclear Cu(II), Ni(II) and Zn(II) complexes of hydrazone Schiff bases: Synthesis, spectroscopy, DFT calculations, and SOD mimetic activity	52
Half-sandwich ruthenium(II)(η6-p-cymene) complexes: Syntheses, characterization, transfer hydrogenation reactions, antioxidant and enzyme inhibitory activities	52
Syntheses, crystal structure, luminescent behaviors and Hirshfeld surface of salts with imidazole and benzimidazole-yl scaffolds	51
Recyclable Amberlite IR-120 Catalyzed domino reaction: Synthesis, anticancer activity and molecular docking studies of biscoumarins	51
Syntheses, crystal structure, luminescent properties and Hirshfeld surface of a set of triazole-based salts	51
Synthesis and spectroscopic behavior for Copper (II) poly N–heterocyclic carben modified on nano silica: A comparative experimental and DFT studies	51
Zn(II) and Cd(II) complexes with 3-furoic acid. Exploring the role of C H···O interactions	50
DFT calculations of photophysical properties of ethylen-dioxy-thiophen derivatives oligomers with optoelectronic functionalities	50
An experimental and theoretical study on the molecular interactions of N-aromatic L-proline in the condensed phase	50
Synthesis, characterization, crystal structure, molecular docking, and biological studies of Cu, Ni and Co metal complexes of pyrazole	50
Schiff base-type copper(I) complexes exhibiting high molar extinction coefficients: Synthesis, characterization and DFT studies	50
Efficient synthesis, crystallographic study, antimicrobial activity and in silico studies of novel bioactive α-aminophosphonates based on pyridine moiety	50
Computational and experimental investigation on biological and photophysical properties of high yielded novel aryl-substituted pyrazolone analogue	50
Synthesis of multi-stimuli-responsive solid-state red-emitting phenothiazine-based A-π-D-π-A' derivatives and their applications	50
Performance and efficiency of methyl-cellulose polysaccharide as a green promising inhibitor for inhibition of corrosion of magnesium in acidic solutions	50
ADMET prediction, Docking, DM analysis and antibacterial screening of epoxy furan-clerodanes from Croton hypoleucus	49
Fluorocarbon chain-based imidazoline derivatives as highly efficient corrosion inhibitors at elevated temperatures	49
Superb catalytic activity of as-green synthesized copper ferrite's thermal decomposition of ammonium perchlorate	49
Synthesis of Green fluorescent Nitrogen doped Vitis vinifera derived Carbon dots and their in-vitro antimicrobial studies	49
Two 2D transition metal coordination polymers based on 5-(1H-1,2,4-triazol-1-yl) isophthalic acid: synthesis, structure and magnetic properties	49
Exploration of simple and economic D-π-A- chalcone in selective Fe3+ metal sensing via PET quenching effect in water as a medium and mechanistic study using DFT calculations	49
Synthesis and molecular structure of half-sandwich ruthenium(II) complexes containing pyrazolyl ligands: Solvent induced geometrical change in κ2-scorpionate supported complex	49
Fabrication of novel SrMoSe2 photocatalysts for enhanced oxytetracycline degradation	49
Crystalline aloe-emodin reduce β-amyloid-induced toxicity in Caenorhabditis elegans with visualization of ingestion	48
Unveiling structural features, chemical reactivity, and bioactivity of a newly synthesized purine derivative through crystallography and computational approaches	48
Naphtho[2,1-b]furan derived triazole-pyrimidines as highly potential InhA and Cytochrome c peroxidase inhibitors: Synthesis, DFT calculations, drug-likeness profile, molecular docking and dynamic stud	48
3,7-Bis(trifluoromethyl)-2-methylpyrazolo[1,5-a]pyrimidines: Sequential synthesis via iodination (NIS)/trifluoromethylation (MFSDA) reactions and photoluminescent behavior	48
Microbial pigments: Eco-friendly extraction techniques and some industrial applications	48
Three new co-crystals of 2,3,5,6-tetramethyl pyrazin with different substituted aromatic compounds _ crystal structure, spectroscopy and Hirshfeld analysis	48
Effect of varying concentration of dichroic dye on textural, electro-optical, phase transition and band gap studies of zinc oxide nanoparticles induced vertically aligned liquid crystals	48
Synthesis, structure and properties of five new complexes based on triazole/imidazolyl aromatic acid ligands	48
One-pot multicomponent synthesis and antimicrobial evaluation of steroidal benzo[4,5]imidazo[1,2-a]pyrimidines with hemolytic assay and molecular docking studies	47
Dy4 and Dy5 complexes based on tautomeric hydrazone Schiff-base ligand regulated by temperature showing single-molecule magnet behaviour	47
Exploring the formation and diversity of secnidazole cocrystals	47
Tuning the compositional configuration of hydroxyapatite modified with vanadium ions including thermal stability and antibacterial properties	47
Synthesis, structure–activity relationship studies using density functional theory and in silico molecular docking on substituted benzohydrazide derivatives	46
High quantum yield nitrogen doped carbon dots for Ag+ sensing and bioimaging	46
Targeting inflammation through inhibition of COX-2 by substituted 4-thiazolidinone analogues: in-vitro, in-vivo and in-silico studies	46
Synthesis, computational and UV–Vis absorption studies of novel sulfathiazole azo sulfonamides acting as potent antitubercular agents	46
Linking quinoline ring to 5-nitrofuran moiety via sulfonyl hydrazone bridge: Synthesis, structural characterization, DFT studies, and evaluation of antibacterial and antifungal activity	46
Dipolar state assisted aggregation induced optical behavior of push-pull Salen-type Schiff base (BIHyDE) in solution	46
Exploring highly selective polymethoxy fenamate isosteres as novel anti-prostate cancer agents: Synthesis, biological activity, molecular docking, molecular dynamics, and ADME studies	46
An effect fluorescence sensor for arginine based on bis-cyanodistyrene Schiff-base	46
Comments on “Growth dynamics and molecular structural analysis of dimethylketo thiosemicarbazone single crystals for frequency conversion applications–Optical and thermal characterization”	46
Pharmacophore guided deep learning approach to identify novel inhibitors targeting mycobacterial polyketide synthase Pks13-TE domain	46
Electrochemical investigation, DNA binding, DFT, and molecular docking analysis of phenolic acids isolated from Macrotyloma uniflorum	46
Synthesis, crystal structure, Hirshfeld surface, energy framework, NCI-RDG, theoretical calculations and molecular docking of (Z)4,4′-bis[-3-N-ethyl-2-N'-(phenylimino) thiazolidin-4-one] methane	45
A combined theoretical and experimental investigation on the solvatochromism of fused chromene-furanopyran: Determination of dipole moments, DFT/TD-DFT, chemical reactivity and Fukui Function	45

Multi-faceted exploration of amide-amine tethered 1,2,3-triazole conjugates as antimicrobial agents using synthetic, in vitro and in silico approach	45
Synthesis, crystal structure, Hirshfeld surface analysis and theoretical investigation of polynuclear coordination polymers of cobalt and manganese complexes with nitrobenzene and pyrazine	45
Corrosion inhibition effect of betaine type quaternary ammonium salt on AA2024-T3 in 0.01 mol·L−1 NaOH: Experimental and theoretical research	45
New degradable PCL/thiazole composite for biological applications; characterization and spectroscopic studies	45
Editorial Board	45
A new 2D Zn(II)-based coordination polymer as photocatalyst for photodegradation of methyl orange in water: Effect of photocatalyst dosage and dye concentration	45
Synthesis, structure, quantum computational and biological studies of novel thiophene derivatives	45
Molecular structure aspects and molecular reactivity of some triazole derivatives for corrosion inhibition of aluminum in 1 M HCl solution	45
Synthesis, crystal structure, theoretical calculations, and corrosion study of thiazine[1,5]benzodiazepine	45
Microwave-assisted synthesis of lanthanide coordination polymers with 2-bromobenzoic acid as ligand from hexa-lanthanide molecular precursors	45
Identification of new triazolo annulated dipyridodiazepine derivatives as HIV-1 reverse transcriptase inhibitors: Design, synthesis, DFT, molecular modelling and in silico studies	45
2D and 3D Zn(II) coordination polymers based on 4′-(Thiophen-2-yl)-4,2′:6′,4′'-terpyridine: Structures and features of sorption behavior	45
Concentration dependent SERS profile of p-tolyl 2-acetamido-3-(4-fluorophenyl)propanoate (AFP) in silver colloidal nanohydrosols: Experimental and DFT investigations	44
Mercury (II) complex based on quinoxaline–aminoantipyrine: Synthesis, crystal structure, computational studies and anticancer activities evaluation	44
Anti-microbial activity, molecular profiling, electronic properties and molecular docking investigations of 5–[1-hydroxy–2–(isopropylamino)ethyl] benzene–1,3–diol	44
Interaction mechanisms of the binding of polychlorinated biphenyls to thyroid hormone transporters revealed based on quantum chemistry and spectroscopy	44
Production and method optimization of fluorescent polystyrene	44
An insight into the structure and vibrations of 4–nitroindole and 7–nitroindole by spectroscopic and DFT methods	44
Topological characterization of cove-edged graphene nanoribbons with applications to NMR spectroscopies	44
Synthesis and characterization of aza[7]helicenes	44
Two novel dilacunary γ‐Keggin‐type germanotungstates with difunctional photocatalytic and anti-tumor properties	43
Unusual bi- and tetra-nuclear cobalt(II) bis(salamo)-based complex: Preparation, crystal structure and theoretical calculations and fluorescence properties	43
Structural and spectroscopic characterizations of boron doped TiO2–CeO2 nanocomposite synthesized by solution combustion technique for photocatalytic applications	43
Liquid crystalline naphthyl derivatives with bromoalkoxy tail: Photophysical behavior and DFT studies	43
Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein – Human ACE2 interface	43
Experimental and computational investigation of a novel organic cation hexachlorostannate (IV) material (CHNO)(SnCl)	43
A thermal and pH stable fluorescent metal-organic framework sensor for high selectively and sensitively sensing nitro aromatic compounds in aqueous media	43
Analysis of boronic acids containing amino ferrocene by DFT approach and in silico studies	43
Crystal structures of six salts from nicotinamide and organic acids by classical H-bonds and other noncovalent forces	43
Structure-Property Relationship of Three 2-Chloro-4-fluoro Chalcone Derivatives: A Comprehensive Study on Linear and Non-linear Optical Properties, Structural Characterizations and Density Functional	43
Synthesis, crystal structure, Hirshfeld surface analysis and magnetic studies of bis[1,3-dicyclohexyl-2-ethyl isouronium]tetrachlorocobaltate(II)	43
Zinc(II) complex: Spectroscopic, physicochemical calculations, anti-inflammatory and in silico molecular docking studies	43
Pyrrolo[2,3-b]quinoxalines in attenuating cytokine storm in COVID-19: their sonochemical synthesis and in silico / in vitro assessment	43
Novel diphenyl ether-heterocycles hybrids: Synthesis via Hantzsch and Biginelli reactions, molecular docking simulation, and antimicrobial activities	43
Two Cd(II)-MOFs containing pyridylbenzimidazole ligands as fluorescence sensors for sensing enrofloxacin, nitrofurazone and Fe3+	43
Radiation-thermocatalytic and thermocatalytic properties of n-ZrO2-n-SiO2 systems in the process of obtaining hydrogen from water at different temperatures	42
Low DNA and high BSA binding affinity of cationic ruthenium(II) organometallic featuring pyridine and 2’-hydroxychalcone ligands	42
Experimental and computational structural studies of 5-substituted-3-(1-arylmethyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indoles	42
Synthesis, characterization, spectroscopic studies and evaluation of toxicological effect on growth of wheat sprouts (Triticum aestivum) of new benzanthrone α-aryl-α-aminophosphonates	42
Synthesis, characterization, reaction conditions, conductivity and thermal properties of poly(phenoxy-imine)s containing methoxy unit	42
Synthesis, Structural Analysis and Antibacterial Studies of Bis- and Open Chain Tetra-N-Heterocyclic Carbene Dinuclear Silver(I) Complexes	42
A novel approach to Chromium rejection from sewage wastewater by pervaporation	42
A new zero-dimensional (0D) hybrid bismuth (III) halide: Synthesis, crystal structure, thermal analysis, photophysical properties and DFT calculations	42
Study on the relationship between ring formation and properties of pre-oxidized polyacrylonitrile-based fibres	42
Experimental and computational studies of phytomediated selenium-CuO and ZnO nanoparticles-potential drugs for breast cancer	41
Supramolecular co-crystal of 4-dimethyl aminopyridine with Picric acid (4DMAP: PA): Synthesis, single crystal investigation, HF/DFT inspection, Hirshfeld surface and antifungal activity	41
Development of promising acetylcholinesterase and butyrylcholinesterase inhibitors: Synthesis, in vitro and in silico approaches of pyridine derived fused bis-oxadiazole and bis-thiadiazole derivative	41
Two robust dual-functional Cd(II) MOFs as luminescent sensors for quantitatively detection of nitrofurazone and Fe3+ ions	41
Experimental and computational studies on copper(II) Schiff base complex derived from 4-acetyl-3-methyl-1-phenyl-2-pyrazolin-5-one	41
Synthesis, crystal structure investigation and computational studies binding of (7S,8R)-7-acetyl-8-(4-chlorophenyl)-3-(ethylthio)-1,6-dimethyl-7,8-dihydroisoquinoline-4-carbonitrile with monoamine oxi	41
Synthesis, spectroscopic characterization, crystal structure, Hirshfeld surface analysis, linear and NLO properties of new hybrid compound based on tin fluoride oxalate and organic amine molecule (C12	41
Heteroatom-doped mesoporous carbon derived from covalent organic framework for the potential application of symmetric supercapacitor device	41
Multi-response luminescent sensor with phenylenediacetic acid and bis-triazole ligand for the detection of Cr(VI), Fe(III) and nitroimidazole antibiotics in aqueous solutions	41
Electrochemical studies of CdS based nanocomposite: Synthesis, characterization and structural aspects insight	41
Effect of electron donors on the photophysical and theoretical properties of BODIPY dyes based on tetrazolo[1,5-a]quinoline	41
Synthesis and structural studies on the supramolecular architecture of two novel proton transfer molecular salts of 2−aminopyridine	41
Recent advances in the nanoparticles synthesis using plant extract: Applications and future recommendations	41
Two new cyclohexenone derivatives: Synthesis, DFT estimation, biological activities and molecular docking study	41
Interaction of diplacone and eriodictyol with DNA by multi-spectroscopic and molecular modelling methods	41
Investigation of crystal structures, spectral (FT-IR and NMR) analysis, DFT, and molecular docking studies of novel piperazine derivatives as antineurotic drugs	41
An ultrastable cationic covalent organic framework for selective capture of silver from aqueous solution	41
Effect of the substitution of titanium by niobium on the structural, electric and modulus properties in Ba0.97La0.02Ti(1-x)Nb4x/5O3 perovskites	41
Antioxidant, molecular docking and computational investigation of new flavonoids	41
Chemical structure characteristics and multidimensional model construction of Fushun oil shale kerogen: An experimental and simulation study	41
Design, synthesis and biological evaluation of novel 5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiols as an anticancer agent	40
New graphene oxide-phosphoramide nanocomposites as practical tools for biological applications including anti-bacteria, anti-fungi and anti-protein	40
Investigation of properties of ZnO and MgxZn1-xO films prepared by sol-gel method	40
A 3D supramolecular framework assembled via π⋅⋅⋅π interactions and CH⋅⋅⋅Cl hydrogen-bonds with second-harmonic generation response	40
Determination of the effect of L. plantarum AB6-25, L. plantarum MK55 and S. boulardii T8-3C microorganisms on colon, cervix, and breast cancer cell lines: Molecular docking, and molecular dynamics st	40
Synthesis, characterization, crystal structure, and cholinesterase inhibitory activity of 2-phenylthiazole derivatives	40
Structurally characterized salamo-based mononuclear Cu(II) complex fluorogenic sensor with high selectivity for CN− and Cys-Cys	40
Synthesis, characterization, structural analysis and electrocatalytic performance of zinc(II) porphyrinates	40
Selective quinizarin-linked bis-1,2,3-triazoles as probes for Fe(II)/(III): Characterization, metal ion binding, DFT, and antiallergy activity via docking studies	40
Hydroxy Derivatives of Poststerone and Its Nontrivial 13(14→8)-Abeo-analogues: Synthesis, Crystal Packing, and Intermolecular Hydrogen Bonds	40
Spectroscopic, XRD, Hirshfeld surface and density functional theory (DFT) studies of the non-covalent interactions in 2-hydroxy-3-iodo-5-nitroacetophenone	40
Diastereoselective Synthesis, Characterization, Investigation of Anticancer, Antibacterial Activities, In Silico Approaches and DNA/BSA Binding Affinities of Novel Pyrimidine-Sugar Derivatives	40
A theoretical and experimental study on etherification of primary alcohols with the hydroxyl groups of cellulose chain (n = 1–3) in acidic condition	40
Novel N-acylsulfamoyl-oxazolidin-2ones: Synthesis, antitumor activity, X-ray crystallographic study, molecular docking and POM analyses	40
Structural optimization and binding energy prediction for globomycin analogs based on 3D-QSAR and molecular simulations	40
Bis-triazole with indole pendant Organosilicon framework: Probe for recognition of Pb2+ ions	39
Analysis of the stability of chlorodiorganotin (IV) dithiocarbamates in deuterochloric acid by NMR titrations experiments	39
Smart sensing device for formaldehyde that based on uniform lanthanide CPs microsphere	39
Design and synthesis of fused azacyclic and azaspirocyclic γ-lactams targeting dopaminergic D2/D4 receptors	39
Unraveling the abnormal NMR spectra of oxaline and its spiroaminal congeners fungal alkaloids: The spatial effect of quadrupolar nitrogen nuclei	39
New polymorph for Cd(II) chloro‑bridged coordination polymer based on 3-aminopyrazin-2-carboxylic acid: Synthesis, structural characterization, Hirshfeld surface analysis, thermal properties and molec	39
Synthesis, structure, properties and theoretical studies of novel tetranuclear nickel(II) bis(salamo)-like complex	39
Indole-based hydrazone derivatives: Synthesis, cytotoxicity assessment, and molecular modeling studies	39
Synthesis, crystal structure and thermal properties of energetic complex Ni(Ⅱ) and Cd(Ⅱ) based on bis(5-nitroimino-1,2,4-triazole-3-yl) methane	39
Identification of molecular scaffolds from Caatinga Brazilian biome with potential against Aedes aegypti by molecular docking and molecular dynamics simulations	39
Synthesis, crystal structure and Hirshfeld surface analysis of isomeric 1-butyl-5/6-chloro-2-methyl-1H-benzo[d]imidazoles hydrochloride monohydrate	38
Synthesis of benzopyrans and evaluation of cytotoxicity against ER-MCF-7 cell lines	38
Supramolecular architecture formed between amidinothiourea and 2-pyridinecarboxylic acid	38
Self-assembly of 2D coordination complex of cytidine monophosphate to boost up the optical phenomena	38
Effect of the bifunctionalization of aminomethylphosphonic acid on the structural, electronic, vibrational, thermodynamic and antioxidant activity: Microwave-assisted synthesis, Density Functional The	38
A cocrystal for effectively reducing the hepatotoxicity of ethionamide	38