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Ball milling approach to prepare new Cd(II) and Zn(II) complexes; characterization, crystal packing, cyclic voltammetry and MOE-docking agrees with biological assay

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Experimental and theoretical studies of new dioxomolybdenum complex: Synthesis, characterization and application as an efficient homogeneous catalyst for the selective sulfoxidation

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Luminescence Enhancement and Temperature Sensing Properties of Hybrid Bismuth Halides Achieved via Tuning Organic Cations

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A Dual Methodology Comprising Experimental and Theoretical Techniques to Study the Synthesis, Characterization, and Supramolecular Assembly of Schiff Bases Derived from Benzocaine

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Polymorphs of Substituted p-Toluenesulfonanilide: Synthesis, Single-Crystal Analysis, Hirshfeld Surface Exploration, and Theoretical Investigation

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ACS Omega, 2023, 8, 35307
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Contrasting the Noncovalent Interactions of Aromatic Sulfonyl Fluoride and Sulfonyl Chloride Motifs via Crystallography and Hirshfeld Surfaces

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Crystal structure, Hirshfeld surface analysis, crystal voids, interaction energy calculations and energy frameworks and DFT calculations of ethyl 2-cyano-3-(3-hydroxy-5-methyl-1H-pyrazol-4-yl)-3-phenylpropanoate

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Substituent and Solvent Effects on Intermolecular Interactions in Crystals of N-Acylhydrazone Derivatives: Single-Crystal X-ray, Solid-State NMR, and Computational Studies

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Practical and computational studies on novel Schiff base complexes derived from green synthesis approach: Conductometry as well as in-vitro screening supported by in-silico study

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Optimization optical and radiation shielding properties via controlling the Hirshfeld topological constraints: A case study of carbonate-based crystals

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Synthesis of Novel Mononuclear Lanthanide (Ln3+) Complexes with Indole-3-acetic Acid Hormone, Their Structure and Properties Based on Spectroscopic and In Silico Studies

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Crystal structure, Hirshfeld surface analysis, computational and antifungal studies of dihydropyrimidines on the basis of salicylaldehyde derivatives

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Synthesis, electronic and vibrational properties, solvation effects, ADME and cytotoxic assay of aqua-(1,10-phenanthroline)-tyrosinato-copper(II) nitrate dihydrate complex: experimental and theoretical studies

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One-dimensional polymer of copper with salicylic acid and pyridine linkers: Synthesis, characterizations, solid state assembly investigation by hirshfeld surface analysis, and computational studies

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Synthesis, characterization, and x-ray crystallography of unexpected chloro-substitution on 1-(4-chlorophenyl)-3-phenylthiourea platinum(II) complex with tertiary phosphine ligand

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Two Photon Absorption Properties of CBHB and DEABHB Single Crystals for Optical Limiting Applications

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A novel phosphate-based metal-organic framework: Synthesis and comprehensive structural characterization

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Phenyl mercury(II)- pyrrolidinedithiocarbamate complexes: spectroscopic studies, along with Hirshfeld surface, DFT studies and crystal structure of [PhHg(κN,S,S-PyDT)]2

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Crystalline salt synthesis from p-dimethylaminobenzaldehyde and o-phenylenediamine, single crystal XRD study along with computational investigation

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Sorption of CO2 in a hydrogen-bonded diamondoid network of sulfonylcalix[4]arene

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Electrochemical synthesis for new thiosemicarbazide complexes, spectroscopy, cyclic voltammetry, structural properties, and in silico study

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Synthesis, crystal structure and computational analysis of 2,7-bis(4-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one

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Acta Crystallogr E Cryst Commun, 2023, 79, 1212
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Integrated Structural, Functional, and ADMET Analysis of 2-Methoxy-4,6-diphenylnicotinonitrile: The Convergence of X-ray Diffraction, Molecular Docking, Dynamic Simulations, and Advanced Computational Insights

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Water-mediated phase transformations of posaconazole: An intricate jungle of crystal forms

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Structural Arrangements of Guanidinium-Based Dicarboxylic Acid Ionic Liquids and Insights into Carbon Dioxide Uptake through Structural Voids

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Synthesis, Characterization, Crystal Structures, and Supramolecular Assembly of Copper Complexes Derived from Nitroterephthalic Acid along with Hirshfeld Surface Analysis and Quantum Chemical Studies

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Synthesis and Charaterizations of the Schiff Base Derived from 2-Hydroxy-5-Nitrobenzaldehyde Alongwith Hirshfeld Surface Analysis and Computational Study

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Synthesis, single crystal X-ray structure determination, Hirshfeld surface evaluation, void analysis, interaction energies, energy frameworks and density functional theory studies of 1-(4-methylbenzoyl)thiourea

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Synthesis, Crystal Structure, Supramolecular Assembly Inspection by Hirshfeld Surface Analysis and Computational Exploration of 4-Phenyl-6-(p-Tolyl)Pyrimidin-2 (1H)-One (PPTP)

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Rational design, synthesis, computational studies and biological evaluation of new diazepanone derivatives: Crystal structure of 2,7-bis(4-chlorophenyl)-1,3-dimethyl-1,4-diazepan-5-one

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Synthesis, characterization, and exploration of supramolecular assembly in a 4-aminophenazone derivative: A comprehensive study including hirshfeld surface analysis, computational investigation, and molecular docking

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Insights into the Crystal Structure and Clathration Selectivity of Organic Clathrates Formed with Hydroquinone and (CO2 + CH4) Gas Mixtures

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Synthesis, crystal structure, Hirshfeld surface analysis, and DFT studies of 2-bromo-4,6-bis(dibromoacetyl)resorcinol

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Design, synthesis and evaluation of the 2′-hydroxy-3′-iodo-5′-nitrochalcones for cytotoxicity (MCF-7 & A549) and potential to inhibit tyrosine kinase (VEGFR-2) activity

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High-throughput search for potential potassium ion conductors: A combination of geometrical-topological and density functional theory approaches

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Benzimidazolium quaternary ammonium salts: synthesis, single crystal and Hirshfeld surface exploration supported by theoretical analysis

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Kinetics of Catalytic Peroxide Oxidation of Phenol over Three-Dimensional Fractals

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Synthesis, Structural, Spectroscopic, Hirshfeld Surface Analysis and Computational Study of Copper Complex Containing Salicylaldimine Ligands

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Crystallographic analysis, Hirshfeld surface investigation, and DFT calculations of 2-phenoxy-triazoloquinazoline molecule: Implications for drug design

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Exploring Probenecid Derived 1,3,4-Oxadiazole-Phthalimide Hybrid as α-Amylase Inhibitor: Synthesis, Structural Investigation, and Molecular Modeling

Bilal Ahmad Khan, Syeda Shamila Hamdani, Muhammad Khalid, Muhammad Ashfaq, Khurram Shahzad Munawar, Muhammad Nawaz Tahir, Ataualpa A. C. Braga, Ahmed M. Shawky, Alaa M. Alqahtani, Mohammed A. S. Abourehab, Gamal A. Gabr, Mahmoud A. A. Ibrahim and Peter A. Sidhom

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Improving CO 2 separation performance of thin film composite hollow fiber with Pebax®1657/ionic liquid gel membranes

Winny Fam, Jaleh Mansouri, Hongyu Li and Vicki Chen

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Crystal structure, supramolecular assembly exploration by Hirshfeld surface analysis and DFT inspection of the synthesized functionalized crystalline anilide

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J IRAN CHEM SOC, 2023, 20, 3147
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Detailed Analysis of Packing Efficiency Allows Rationalization of Solvate Formation Propensity for Selected Structurally Similar Organic Molecules

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Crystal Growth & Design, 2018, 18, 2040
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Synthesis, XRD, spectral, photoluminescence, optical, electrical conductivity, and dielectric studies on melamine – melaminium 2-acetyl benzoate dihydrate

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J Mater Sci: Mater Electron, 2024, 35
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An efficient way to grow large size single crystal of imidazole by modified Czochralski technique and study of its optical and mechanical properties

Mayank Shukla, Nidhi Sinha, Tarun Yadav, Puneet Sagar, Sumit Bhukkal and Binay Kumar

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Synthesis, crystal structure, hirshfeld surface analysis, and inhibition of urease and carbonic anhydrase by azomethine compounds

Saba Latif, Bilal Ahmad Khan, Mardia T. El Sayed, Balal Ahmad, Aneela Khushal, Sammer Yousuf, Muhammad Ashfaq, Sara Khan, Khurram Shahzad Munawar, Umar Farooq, Ahmed H. Ragab and Najla F. Gumaah

Journal of Molecular Structure, 2025, 1344, 143014
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Structural study, spectroscopic characterization, DFT calculations and electrical properties of manganese (II) organic-inorganic hybrid material (C8H14N2)2[MnCl4(H2O)2]Cl2

Manel Methamem, Sami Slimi, Imen Jendoubi, Juan Bautista Carda Castelló, Mohamed Faouzi Zid, Xavier Mateos and Noura Fakhar Bourguiba

Journal of Molecular Structure, 2023, 1278, 134894
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Supramolecular Structure, Hirshfeld Surface Analysis, Morphological Study and DFT Calculations of the Triphenyltetrazolium Cobalt Thiocyanate Complex

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Synthesis of Crystalline Fluoro-Functionalized Imines, Single Crystal Investigation, Hirshfeld Surface Analysis, and Theoretical Exploration

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ACS Omega, 2022, 7, 9867
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Investigation of Hybrid Organic-Inorganic Dihydrogen Phosphate by Hirshfeld Surface Analysis and Quantum Chemical Analysis

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ChChT, 2023, 17, 244
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Noncovalent Interactions and Physicochemical Properties of an 8‐Hydroxyquinolinium‐Bromoferrate (III) Hybrid Material: Experimental and Computational Approaches

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ChemistrySelect, 2025, 10
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Synthesis, spectroscopic, crystallographic, quantum and molecular docking investigations of cis-4,5-diphenylimidazolidine-2-thione

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Journal of Molecular Structure, 2023, 1286, 135633
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Electrochemically Finely Regulated NiCo‐LDH/NiCoOOH Nanostructured Films for Supercapacitors with Record High Mass Loading, Areal Capacity, and Energy Density

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Adv Funct Materials, 2023, 33
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Synthesis, single-crystal exploration, hirshfeld surface analysis, and DFT investigation of the thiosemicarbazones

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Journal of Molecular Structure, 2022, 1262, 133088
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Synthesis, characterization, crystal structure, Hirshfeld surface analysis of Cd(II)-1, 2-benzisothiazol-3(2H)-one complexes

Subhi A. Al-Jibori, Ghassan H.H. Al-Jibori, Muhammad Ashfaq, Thair Khalil, Mariano Laguna, Christoph Wagner, Muhammad Nawaz Tahir and Ahmed S.M. Al-Janabi

Journal of Molecular Structure, 2023, 1289, 135803
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Novel Stannoxane-based cage: Development, biological activity, computational and DNA interaction studies

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CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals

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A New Solvothermal Synthetic Route Yields the New Thiostannate [La(dien)3]2[Sn2S6]Cl2

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Theoretical and experimental investigation of a pyridinium-based NLO crystal 4-N, N-dimethylamino-4′-N′-methyl-stilbazolium 3,4-dimethoxysulfonate

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Assessing the Novel Mixed Tutton Salts K2Mn0.03Ni0.97(SO4)2(H2O)6 and K2Mn0.18Cu0.82(SO4)2(H2O)6 for Thermochemical Heat Storage Applications: An Experimental–Theoretical Study

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A new 3D supramolecular 2-fold interpenetrating Ag(I)-based coordination polymer as photocatalyst for aromatic dye degradation

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Synthesis, crystal structure and Hirshfeld surface analysis of Mn(II) coordination compounds with ONO-donor ligands derived from ampyrone

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Investigation of the anticancer potential of newly synthesized N4-substituted thiosemicarbazones: In silico and in vitro biological approaches

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A Novel Xanthene-Containing Compound: Crystal Structure, Computational Study and Investigation of Non-Optical Properties

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Solid-State Characterization and Insight into Transformations and Stability of Apatinib Mesylate Solvates

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Theoretical Descriptors of Electrides

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Crystal structure and Hirshfeld surface analyses, intermolecular interaction energies and energy frameworks of methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)-4H-pyran-3-carboxylate

Farid N. Naghiyev, Tuncer Hökelek, Victor N. Khrustalev, Huseyn M. Mamedov, Alebel N. Belay, Jamshid Ashurov and Ibrahim G. Mamedov

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Single crystal exploration, supramolecular behaviour, Hirshfeld surface analysis, linear and non-linear theoretical optical properties of Schiff bases derived from Benzene sulfonamides

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Synthesis, structure and photocatalysis of a new 3D Dy(III)-based metal-organic framework with carboxylate functionalized triazole derivative ligand

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An insight into the synthesis, crystal structure, geometrical modelling of crystal morphology, Hirshfeld surface analysis and characterization ofN-(4-methylbenzyl)benzamide single crystals

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Synthesis, X-ray analysis, and antiviral evaluation of allohimachalol: Insights into stereoselectivity in epoxidation

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A novel dimer induced AIE smart material for fluorescence colorimetric detection of food freshness and Zn2+

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Structural Design, H-Bonding Interactions, Vibrational Properties, Periodic-DFT Calculations, and Antibacterial Activity of a Nicotinamide Cocrystal Using Tetradecanoic Acid as a Coformer

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Synthesis, Photophysical and Computational Study of Novel Coumarin‐based Organic Dyes

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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

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Electro‐synthesis approach for some metal ion complexes derived from thiosemicarbazide; characterization, conformational, inhibitory simulation and Hirshfeld surface properties

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Structural and computational analysis, spectroscopic and electrochemical elucidation of a Schiff base

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Bicomponent polymorphs of salicylic acid, their antibacterial potentials, intermolecular interactions, DFT and docking studies

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Development of new L- Serine Squarate single crystal: Growth, structure, Hirshfeld surface analysis with enrichment ratio of atomic contacts

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Crystal structure and physicochemical properties of a new optofunctional metal-organic cocrystal delivering intermolecular charge-transfer-enhanced nonlinear optical and optical limiting properties

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Synthesis, spectroscopic characterization, single crystal XRD, Hirshfeld Surface analysis and theoretical studies (DFT) of 4-adamantyl-(2-(substitutedbenzylidene)hydrazinyl)thiazoles

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Solid-State Dilution of Dihydroxybenzophenones with 4,13-Diaza-18-crown-6 for Photocrystallographic Studies

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Physics, chemistry, and Hirshfeld surface analyses of gamma-irradiated thalidomide to evaluate behavior under sterilization doses

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Selective Enclathration of Methyl- and Dimethylpiperidines by Fluorenol Hosts

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Spectroscopic investigation, molecular structure, catalytic activity with computational studies of a novel Pd(II) complex incorporating unsymmetrical tetradentate Schiff base ligand

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Inorganic Chemistry Communications, 2022, 142, 109697
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Synthesis and Characterization of New Mixed-Ligand Complexes; Density Functional Theory, Hirshfeld, and In Silico Assays Strengthen the Bioactivity Performed In Vitro

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ACS Omega, 2023, 8, 4220
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Ball-milling synthesis technique for Cu(II)-Schiff base complexes with variable anions; characterization, potentiometric study and in-vitro assay confirmed by in-silico method

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DFT Study, Molecular Docking, and Dynamics Simulation of Hydrazone-Based Compound

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Crystalline Naphthylene Macrocycles Capturing Gaseous Small Molecules in Chiral Nanopores

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Experimental and Theoretical Charge Density Study on Di‐2‐pyrazylamine (Hdpza) Molecule in Crystal

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Quantifying Host–Guest Interaction Energies in Clathrates of Dianin’s Compound

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Mixed-Matrix Membranes of the Air-Stable MOF-5 Analogue [Co4(μ4-O)(Me2pzba)3] with a Mixed-Functional Pyrazolate-Carboxylate Linker for CO2/CH4 Separation

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Photochromism of salicylideneanilines bearing super bulky substituents: Single-crystal UV-vis spectroscopic examination of bleaching under variable temperature and visible-light irradiation

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Structural and functional exploration of a novel 4,5′-bithiazole derivative for multifaceted biomedical applications

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Attractive Dispersion Interactions Versus Steric Repulsion of tert‐Butyl groups in the Crystal Packing of a D3h‐Symmetric Tris(quinoxalinophenanthrophenazine)

Bernd Kohl, Mercedes V. Bohnwagner, Frank Rominger, Hubert Wadepohl, Andreas Dreuw and Michael Mastalerz

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Modulation of the Structure and Photoluminescence of Bismuth(III) Chloride Hybrids by Altering the Ionic-Liquid Cations

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Synthesis, characterization, and MAO inhibitory activities of three new drug-like N-acylhydrazone derivatives

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Crystal structure, Hirshfeld surface analysis, computational study and molecular docking simulation of 4-aminoantipyrine derivative

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Tilting of semi-rigid GaF6octahedra in GaF3at high pressures

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Thermal Behaviors, Hirshfeld Surface Analysis and Impact of Shock Wave on Glycine Zinc Sulphate Pentahydrate Single Crystal

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Nanotubular Hydrogen-Bonded Organic Framework Architecture of 1,2-Phenylenediboronic Acid Hosting Ice Clusters

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Three-dimensional hydrogen-bonded magnesium(II) supramolecular motifs based on in situ generated alkanesulfonate (Me/Et/ PrSO3−) ligands: A combined experimental and computational study

Rohit Singh, Gabriele Kociok-Köhn, Amanpreet Kaur Jassal and Larisa Singh

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New semiconductor halocadmate [CdnXm](2n–m) crystal structure, molecular conformation and theoretical investigations

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Rigid Phase Formation and Sb3+ Doping of Tin (IV) Halide Hybrids toward Photoluminescence Enhancement and Tuning for Anti‐Counterfeiting and Information Encryption

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Two 3D supramolecular isomeric Zn(II)-MOFs as photocatalysts for photodegradation of methyl violet dye

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Revisiting Metal Dihalide Complexes with Phosphine Ligands: Isostructurality, Steric Effects, Anagostic Interactions, Crystal Voids, and Energetic Calculations

Hiram Pérez, Diego M. Gil, Rosa M. Gomila and Antonio Frontera

ChemistrySelect, 2024, 9
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Structural study, Hirshfeld surface analysis, spectroscopic properties and DFT investigation of a new hybrid compound: (C 6 H 10 (NH 3 ) 2 ) 3 [CoCl 4 ](Cl) 4 .3H 2 O

Amal Tounsi, Slim Elleuch, Besma Hamdi, Ridha Zouari and Abdelhamid Ben Salah

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Synthesis, single crystal structure determinations, Hirshfeld surface analysis, crystal voids, interaction energies, and density functional theory studies of functionalized 1,3-thiazoles

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DFT computation-assisted design and synthesis of trisodium nickel triphosphate: Crystal structure, vibrational study, electronic properties and application in wastewater purification

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A data-driven and topological mapping approach for the a priori prediction of stable molecular crystalline hydrates

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Growth and structural and physical properties of diisopropylammonium bromide molecular single crystals

Harsh Yadav, Nidhi Sinha, Sahil Goel, Abid Hussain and Binay Kumar

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Exfoliatable Layered 2D Honeycomb Crystals of Host‐guest Complexes Networked by CH‐π Hydrogen Bonds

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Copper–acetanilide complexes: synthesis, characterization, crystal structure, computational analysis and their application as heterogeneous catalysts for biodiesel synthesis from frying waste oils

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Persistent Room Temperature Phosphorescence from Triarylboranes: A Combined Experimental and Theoretical Study

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