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Synthesis and antibacterial evaluation of Bromine decorated Cu(II) porphyrins on cariogenic oral pathogen Streptococcus mutans
Journal of Molecular Structure,
2026
DOI:10.1016/j.molstruc.2025.143640
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Synthesis, structure, and photoluminescence of Zn(II) and Cd(II) complexes with N-[2-[(E)-2-furylmethyliminomethyl)Phenyl]-4-methyl-benzenesulfonamide
Journal of Molecular Structure,
2026
DOI:10.1016/j.molstruc.2025.143579
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Comprehensive analysis of novel benzimidazolium adipate single crystal: Synthesis, structural, thermal and Hirshfeld surface analysis
Journal of Molecular Structure,
2026
DOI:10.1016/j.molstruc.2025.143714
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Crystal-guided computational profiling of dichlorophenyl-piperazine ligands as JNK3 binders: Hydrophobic interaction-driven design for neurodegenerative therapy
Journal of Molecular Structure,
2026
DOI:10.1016/j.molstruc.2025.144361
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Twist-controlled electronic conjugation in pyrazoloquinoline dyes: Photostable blue emitters with near-unity fluorescence quantum yields
Journal of Luminescence,
2026
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Pyrazole hydrazide-hydrazone Pd(II) complexes: Chemical characterization and in vitro inhibition of PC-3, U87-MG and A549 cancer cells
Journal of Molecular Structure,
2026
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Synthesis, X-ray structure, theoretical calculations, cytotoxicity, and antimicrobial studies of new Co2+ and Cu2+ complexes based on s-triazine-Schiff base ligand
Inorganica Chimica Acta,
2026
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Quantum chemical exploration of piperazinium nitrate: molecular stability, reactivity descriptors, electronic excitations, intermolecular interactions, and NLO activity
The European Physical Journal B,
2026
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Synthesis, crystal structure, and Hirshfeld surface analysis of bis{2-[(E)-(p-tolylimino)methyl]benzen-1-olato}palladium
Acta Crystallographica Section E Crystallographic Communications,
2026
DOI:10.1107/S2056989025011570
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Synthesis and X-ray study of calix[4]arene-hydroxymethyldimethylphosphine oxides and their hydrogen-bonded self-assemblies
Journal of Molecular Structure,
2026
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Computational Analysis of Salicylic Acid Oxidation: Byproducts and Reaction Pathways
Water Environment Research,
2026
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Water encapsulation in porphyrin-crown ether conjugate: X-ray, Hirshfeld, and Vbur Analysis
Journal of Porphyrins and Phthalocyanines,
2025
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Water‐Soluble Silver Coordination Polymers Constructed From Bridging Pyrazine Ligands: Syntheses, X‐Ray Structures, Anticancer, and Antimicrobial Investigations
Applied Organometallic Chemistry,
2025
DOI:10.1002/aoc.70394
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Dissolution of tiamulin fumarate in eleven pure organic solvents: Solubility determination, thermodynamic analysis, and molecular simulation
Journal of Molecular Liquids,
2025
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A Computational Renaissance in High-Energy Density Materials (HEDMs) Research
Chemical Reviews,
2025
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Synthesis and cytotoxic activity of morpholino-s-triazine derivatives of POCOP-Ni(ii) pincers
Dalton Transactions,
2025
DOI:10.1039/D5DT01322D
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A 3D Cd(II) MOF co-assembled from H
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BTC and HATZ ligands: new topology, hirshfeld surface analysis, and ligand-centered green emission
Journal of Coordination Chemistry,
2025
DOI:10.1080/00958972.2025.2582486
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Multifunctional characterization of a novel Schiff base (E)-4-nitro-2-((pyridin-4 ylmethylene)amino)aniline (NPD-PC): Crystal engineering, thermal stability, antimicrobial activity and cytotoxicity
Results in Chemistry,
2025
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Crystal structure investigation, electrical and dielectric properties, quantum chemical analysis, and the Antityrosinase molecular docking activity of a novel 4,4′-Dimethyl-2,2′-Dipyridylium Tetrachloromercurate(II) complex
Inorganic Chemistry Communications,
2025
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Microwave synthesis, X-ray analysis, in vitro and in silico evaluation of the antioxidant and anti-urease activities of novel acridines derived from β-enaminones
Journal of Molecular Structure,
2025
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Crystal Structures of d-Lyxono-1,4-lactone and Its O-Tosyl Derivative
Molecules,
2025
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Synthesis, characterization, and antimicrobial properties of two new Bis(oxalato)metalate(III) hybrid salts with 2,2’-bipyridinium cation
Journal of Molecular Structure,
2025
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A zero-dimensional 1-butylpiperazine-cadmium(II) hybrid material: Synthesis, structural analysis, and DFT studies
Journal of Molecular Structure,
2025
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Exploring two-photon absorption and optical limiting properties of melt-grown 2,4-dinitroaniline (DNAN) single crystal under nanosecond pulsed laser excitation
Journal of Materials Science: Materials in Electronics,
2025
DOI:10.1007/s10854-025-14560-1
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Synthesis and Characterization of Thiazole Derivatives as Cholinesterase Inhibitors
ChemistrySelect,
2025
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Theoretical insights into the optoelectronic properties of (1,1′-biphenyl-1-H-imidazol-2-yl)methanone derivatives: DFT, CDFT and TD-DFT analysis
Computational and Theoretical Chemistry,
2025
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Revolutionizing sepsis therapy: Machine learning-driven co-crystallization reveals emodin's therapeutic potential
Chinese Chemical Letters,
2025
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Co-crystallization of nonlinear optical diisopropylammonium pentaborate monohydrate: Structural, mechanical, thermal attributes, DFT precision modeling and docking studies
Journal of Physics and Chemistry of Solids,
2025
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Unveiling the multifunctionality of chalcone-based organic crystal: A study on nonlinear optics, photoluminescence, and molecular simulations
Journal of Molecular Structure,
2025
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Novel 3-aminoimidazole[1,2-α]pyridine/pyrazine analogues: Synthesis and biological evaluation as anticancer agents
Journal of Molecular Structure,
2025
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Experimental and DFT perspectives: Exploring molecular structure, spectroscopic and physicochemical properties of 4-methylimidazolium phthalate monohydrate crystal
Journal of Molecular Structure,
2025
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Mixed-cation engineering of hybrid antimony chlorides for band gap-directing deep-blue emission
Chemical Engineering Journal,
2025
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Sintering Mediated microstructure engineering of magnetic CoFe2O4 to analyze experimental and theoretical aspects
Journal of Magnetism and Magnetic Materials,
2025
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Investigation of Intermolecular Interactions of 2-Acetoxybenzoic Acid with Hirshfeld Surfaces
Bilecik Şeyh Edebali Üniversitesi Fen Bilimleri Dergisi,
2025
DOI:10.35193/bseufbd.1481180
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Structural and theoretical insights into the charge-assisted hydrogen bonding network of a synthesized diaminodipropylammonium pyrophosphate salt
Monatshefte für Chemie - Chemical Monthly,
2025
DOI:10.1007/s00706-025-03334-4
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Revealing the dissolution behavior of letrozole (form I) in four binary solvent systems: Solubility determination, thermodynamic analysis and molecular simulations
The Journal of Chemical Thermodynamics,
2025
DOI:10.1016/j.jct.2025.107515
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Thermal Behaviors, Hirshfeld Surface Analysis and Impact of Shock Wave on Glycine Zinc Sulphate Pentahydrate Single Crystal
Crystal Research and Technology,
2025
DOI:10.1002/crat.202500016
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Structural and computational analysis of H-bond mediated anion⋯anion interactions in new salts of fumaric and maleic acids
CrystEngComm,
2025
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Decoding the dissolution behavior of benzocaine in solid-liquid systems integrating experiments with molecular simulations
Chemical Engineering Science,
2025
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Construction of potent water-soluble Ag(I) coordination polymers based on bridging phthalate linker: X-ray structure, anticancer, and antimicrobial evaluation
Inorganica Chimica Acta,
2025
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Synthesis, crystal structure, NMR, FT-IR, Hirshfeld surface analysis, and DFT calculations of a new noncentrosymmetric tin(IV) complex: Tetrachloridobis(dimethyl(2-methyl-4-oxopentan-2-yl)phosphonate)tin(IV)
Journal of Molecular Structure,
2025
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Synthesis, single crystal XRD, DFT, molecular docking studies and antioxidant capacity and antibacterial evaluation of β -phenylethylamine derivative schiff base compound
Journal of Molecular Structure,
2025
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Experimental and computational study of a hybrid phosphate crystal exhibiting a wide energy band gap: Structural, optical, and insight from Hirshfeld surface analysis and DFT calculations
Solid State Communications,
2025
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π-Stacked organic frameworks with captured ammonia for benzamide synthesis
CrystEngComm,
2025
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Impact of Metal Salts on Coordination Chemistry of Nickel(II) with a N3O Donor Schiff Base Ligand: Synthesis, Structures and Hershfield Surface Analysis
Journal of Structural Chemistry,
2024
DOI:10.1134/S0022476624100123
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Exploring Polymorphism in Quinoline‐4‐Carbaldoxime: Experimental Validation and Computational Insights into Hydrogen Bonding and Structural Variations
ChemistrySelect,
2024
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Selenosalicylate; a little-studied heavy-element analogue of the versatile thiosalicylate ligand
RSC Advances,
2024
DOI:10.1039/D4RA00926F
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A comprehensive study on the intermolecular interactions and energy frameworks exist in crystal structures of Form-I, Form-II and Form-III polymorphs of Ethyl maltol
Journal of Molecular Structure,
2024
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Synthesis and structural investigation of salts of 2-amino-3-methylpyridine with carboxylic acid derivatives: an experimental and theoretical study
Acta Crystallographica Section C Structural Chemistry,
2024
DOI:10.1107/S2053229624005473
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Synthesis, spectroscopic properties, crystal structure and Hirshfeld surface analysis of Pr(III), Sm(III), Gd(III), Dy(III), and Ho(III) coordination compounds with Schiff base ligand derived from 4-aminoantipyrine
Journal of Molecular Structure,
2024
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Multi-component Crystal Strategy for Improving Water Solubility and Antifungal Activity of Climbazole
Pharmaceutical Research,
2024
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Unprecedented hybrid lead bromides featuring trivalent aromatic cation for potential photodetection
Inorganic Chemistry Communications,
2024
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Hirshfeld surface, fukui function, molecular docking, molecular dynamics investigation on human immunodeficiency virus-1 (HIV) organism with 2,6-dibromo-4-chloroaniline
Results in Chemistry,
2024
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Peripheral (E)‐2‐[(4‐hydroxybenzylidene)‐3,4‐dihydronaphthalen‐1(2H)‐one)]‐coordinated phthalocyanines with improved enzyme inhibition properties and photophysicochemical behaviors
Archiv der Pharmazie,
2024
DOI:10.1002/ardp.202400209
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Combined Experimental and Theoretical Investigations of a Photoswitching Dimorphic Chlorinated Schiff Base
The Journal of Physical Chemistry C,
2024
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Two and three-dimensional halogen-bonded frameworks: self-assembly influenced by crystallization solvents
Chemical Communications,
2023
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Deep-learning prediction of safety moiety of salen-type complex crystals towards explosive perchlorate salts
FirePhysChem,
2023
DOI:10.1016/j.fpc.2023.12.004
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