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    Molecular Crystals and Liquid Crystals

    Molecular Crystals and Liquid Crystals

    JournalISSN 1542-1406eISSN 1563-5287中科院 化学 4区

    年发文量

    研究主题

    论文(18131)

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    16-(Cyclopropanesulfonamido)-n-(2-ethylphenyl)imidazo[1,2-b]pyrida Zine-2-carboxamide: Synthesis, Crystal Structure, DFT, Hirshfeld Surface Analysis, Vibration Analysis, Molecular Docking and in Vitro Anti-Tumor Activity Study
    Anfeng Wang,Juan Yu, Hongmei Bao, Fujun Han,Zhixu Zhou,Zhuyan Huang

    In this study, 6-(cyclopropanesulfonamido)-N-(2-ethylphenyl)imidazo[1,2-b] pyridazine-2-carboxamide (1) was synthesized through five steps. The structure was identified by 1H NMR,13C NMR, MS, FT-IR and SC-XRD. Theoretical calculations were carried out using the DFT/B3LYP method with the 6-311 + G(2d, p) basis set. Based on this approach, the molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs), vibrational properties, and Hirshfeld surface analysis of compound 1were investigated and analyzed to elucidate its physicochemical characteristics. Subsequently, integrated analysis of molecular docking, in vitro cellular activity assays and in silico ADME property predictions demonstrated that compound 1 exhibits potential inhibitory and biological activity.

    2026
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    2Surface Morphology and Luminescence Spectroscopy of Thin Films (Laga)o:Eu
    Oleh Bordun, Bohdan Bordun,Ivanna Medvid, Ihor Kukharskyy,Iryna Kofliuk, Danylo Maksymchuk

    Thin films of (La0.06Ga0.94)2O3:Eu3+ were obtained by radio-frequency ion-plasma sputtering in an argon atmosphere on amorphous upsilon-SiO2 substrates. XRD analysis revealed that the freshly deposited films have an amorphous structure, whereas heat treatment in argon leads to the formation of a polycrystalline structure in the films. Atomic force microscopy was used to study the morphology of the film surface and determine the parameters of the grains that form the film surface. The results of studies of the photoluminescence and cathodoluminescence of the studied films are presented. It is shown that thin films ((La0.06Ga0.94)2O3:Eu emit in the blue region of the spectrum upon photoexcitation, and this luminescence is caused by the luminescence of the (La0.06Ga0.94)2O3 matrix. Under cathodic excitation, the activator luminescence of Eu3+ ions caused by 5D0 -> 7FJ (J = 0, 1, 2, 3, 4) electronic transitions is observed. The wavelength of the emission maximum is 613 nm, which corresponds to red luminescence.

    2026
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    3Studies of Indium - A 3 B 6 Layered Crystal Surface Nanosystems’ Formation by Fractal Dimension Kinetics
    Pavlo Galiy,Taras Nenchuk, Volodymyr Dzyuba, Oksana Tuziak

    We investigate the growth kinetics of indium nanostructures on A3B6 layered chalcogenide crystals (In4Se3, InTe) surfaces using STM-based fractal surface analysis. By applying the Flooding method to STM images of different resolutions, we quantify the evolution of fractal dimension during indium deposition and secondary solid-state dewetting. The results reveal resolution-dependent signatures of Gibbs–Thomson–driven nanostructure coarsening, height-distribution effects, and distinct growth regimes governed by substrate anisotropy. Comparative analysis across macro and nano scale STM areas demonstrates that fractal metrics efficiently capture surface complexity and reliably characterize hetero nanostructure formation on 2D semiconductor templates.

    2026
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    4Charge Absorption Enhancement in Lead-Free Perovskite Solar Cells Using Fight Explore Optimization
    Naman Shukla, Anurag Pandey, Sameer Pandey, Amit Kumar Nigam, Pramod Kumar Pandey,Sanjay Tiwari
    2026
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    5Synthesis and Characterization of New Methacrylic Monomers Based on Pyridine-Containing Azomethines
    R. Bubnova, D. Smolts, N. Iukhymenko, K. Golec, A. Kolendo
    2026
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    高被引作者

    作者引用发文
    Alan G. MacDiarmid338622
    g w gray281660
    S. Chandrasekhar240932
    Nld Somasiri20243
    David Hendrickson20064
    Nguyen Huu Tinh193244
    B. K. Sadashiva193024
    Dietrich Demus191148
    Dante Gatteschi18836
    Roberta Sessoli18713

    高产作者

    作者引用发文
    Jong-Wook Park433113
    Yeong Soon Gal503109
    Kwon Taek Lim731108
    SungHo Jin55799
    Roman Dąbrowski136391
    Young Kwan Kim19970
    Young-A Son53466
    A. V. Doshi118964
    Tomiki Ikeda61661
    g w gray281660

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