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6 ta ish

Ish: Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

  1. Synthesis, bioinformatics and biological evaluation of novel pyridine based on 8-hydroxyquinoline derivatives as antibacterial agents: DFT, molecular docking and ADME/T studies

    Mohamed Rbaa, Asmaa Oubihi, Halima Hajji +7

    MaqolaSynthesis and biological activityJournal of Molecular Structure20217 iqtibos
    ABI

  2. Theoretical Investigation of Lead Perovskite PbXO<sub>3</sub> (X = Ti, Zr, and Hf) for Potential Thermoelectric Applications: Hybrid-DFT Approach

    Zosiamliana Renthlei, L. Celestine, Lalrin Kima +7

    MaqolaPerovskite Materials and ApplicationsEnergy & Fuels20231 iqtibos
    ABI

  3. <i>aza</i>-Wittig Reaction with Nitriles: How Carbonyl Function Switches from Reacting to Activating

    Hamidulla B. Tukhtaev, Konstantin L. Ivanov, Stanislav I. Bezzubov +3

    MaqolaPhosphorus compounds and reactionsOrganic Letters20190 iqtibos
    ABI

  4. Modification of a H-terminated silicon surface by organic sulfide molecules: the mechanism and origin of reactivity

    Na Yang, Weiyi Li, Liang Dong

    MaqolaMolecular Junctions and NanostructuresNew Journal of Chemistry20200 iqtibos
    ABI

  5. RETRACTED: Investigation of reaction mechanisms of CO2 reduction to methanol by Ni-C80 and Co-Si60 catalysts

    Saade Abdalkareem Jasim, Maria Jade Catalan Opulencia, A. Khalikov +3

    MaqolaCO2 Reduction Techniques and CatalystsInorganic Chemistry Communications20220 iqtibos
    ABI

  6. Decoding Conformational Flexibility of Amide-Functionalized Linkers: A Fragment-Based DFT and Experimental Study for Rational Design of Flexible MOFs

    Sofia S. Gontova, Arina A. Burlakova, Yana S. Nuzhdina +5

    PreprintMetal-Organic Frameworks: Synthesis and ApplicationsSSRN Electronic Journal20260 iqtibos
    ABI