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51 ta ish

Ish: Structural Characterization, Computational Analysis, NCI, and Molecular Docking Studies of Bi-Imidazole-Based Heterocycles Synthesized via ZnO Nanocatalysis

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011135 iqtibos
    ABI

  2. Hydrogen bonds interactions in biuret-water clusters: FTIR, X-ray diffraction, AIM, DFT, RDG, ELF, NLO analysis

    Aleksandr S. Kazachenko, Noureddine Issaoui, Abir Sagaama +7

    MaqolaOchiq kirish202210 iqtibos
    ABI

  3. Solvent effect on the self-association of the 1,2,4-triazole: A DFT study

    Masrur Khodiev, Utkirjon Holikulov, А. Jumabaev +4

    MaqolaNonlinear Optical Materials ResearchJournal of Molecular Liquids20238 iqtibos
    ABI

  4. Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations

    Michał H. Jamróz

    Maqola20138 iqtibos
    ABI

  5. Spectroscopic and quantum chemical computation on molecular structure, AIM, ELF, RDG, NCI, and NLO activity of 4-VINYL benzoic acid: A DFT approach

    R. Sukanya, D. Aruldhas, I. Hubert Joe +1

    Maqola20218 iqtibos
    ABI

  6. Impact of non-covalent interactions on FT-IR spectrum and properties of 4-methylbenzylammonium nitrate. A DFT and molecular docking study

    Mouna Medimagh, Noureddine Issaoui, Sofian Gatfaoui +4

    MaqolaOchiq kirish20217 iqtibos
    ABI

  7. Synthesis and Pharmacological Activities of Pyrazole Derivatives: A Review

    Khalid Karrouchi, Smaail Radi, Youssef Ramli +4

    Sharh maqolaOchiq kirish20185 iqtibos
    ABI

  8. Synthesis, spectroscopic, quantum computation, electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking investigation on (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one

    S. Sangeetha Margreat, S. Ramalingam, Helmi Mohammed Al‐Maqtari +4

    Maqola20215 iqtibos
    ABI

  9. A combined experimental and quantum chemical study on molecular structure, spectroscopic properties and biological activity of anti-inflammatory Glucocorticosteroid drug, Dexamethasone

    S. J. Soumya, I. Hubert Joe

    Maqola20215 iqtibos
    ABI

  10. Structural insights, spectral, flourescence, Z-scan, C-H…O/N-H…O hydrogen bonding and AIM, RDG, ELF, LOL, FUKUI analysis, NLO activity of N-2(Methoxy phenyl) acetamide

    M. Jini Pramila, D. Arul Dhas, I. Hubert Joe +2

    Maqola20225 iqtibos
    ABI

  11. Solvent role in molecular structure level, structural and topology investigations, molecular docking and antimicrobial activity studies on sulpha drug derivative

    N. Elangovan, Natarajan Arumugam

    Maqola20245 iqtibos
    ABI

  12. Synthesis, spectral analysis, antibacterial, antifungal, antioxidant and hemolytic activity studies of some new 2,5-disubstituted-1,3,4-oxadiazoles

    Sunil L. Dhonnar, Rahul A. More, Vishnu A. Adole +3

    Maqola20214 iqtibos
    ABI

  13. Theoretical analysis (NBO, NPA, Mulliken Population Method) and molecular orbital studies (hardness, chemical potential, electrophilicity and Fukui function analysis) of (E)-2-((4-hydroxy-2-methylphenylimino)methyl)-3-methoxyphenol

    Zeynep Demi̇rci̇oğlu, Çiğdem Albayrak Kaştaş, Orhan Büyükgüngör

    Maqola20154 iqtibos
    ABI

  14. Synthesis, spectroscopic characterization (FT-IR, NMR) and DFT computational studies of new isoxazoline derived from acridone

    Mohammed Aarjane, Siham Slassi, Adib Ghaleb +1

    Maqola20214 iqtibos
    ABI

  15. Synthesis, Spectroscopic, Crystal Structure, DFT, Hirshfeld Surface and Molecular Docking Analysis of Hexahydroquinoline Derivative (HQ)

    Aysha Fatima, Ghazala Khanum, Dau D. Agrawal +7

    Maqola20224 iqtibos
    ABI

  16. Synthesis, solvent role (water and DMSO), antimicrobial activity, reactivity analysis, inter and intramolecular charge transfer, topology, and molecular docking studies on adenine derivative

    N. Elangovan, S. Sowrirajan, Natarajan Arumugam +3

    Maqola20233 iqtibos
    ABI

  17. Synthesis, characterization and investigation of antibacterial and antifungal activities of novel 1,3-butadiene compounds

    Gökşin Aydınlı, Yasemin Özdamar, Cigdem Sayil +5

    Maqola20203 iqtibos
    ABI

  18. Synthesis, single crystal (XRD), Hirshfeld surface analysis, computational study (DFT) and molecular docking studies of (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-(pyrimidine)-2-yl) benzenesulfonamide

    N. Elangovan, S. Sowrirajan

    Maqola20213 iqtibos
    ABI

  19. Exploring the antibacterial activity of 1, 2 diaminoethane hexanedionic acid by spectroscopic, electronic, ELF, LOL, RDG analysis and molecular docking studies using DFT method

    C. Dabora Vincy, J.D. Deephlin Tarika, X.D. Divya Dexlin +2

    Maqola20213 iqtibos
    ABI

  20. Synthesis, spectroscopic characterization (FT-IR, Raman, UV-VIS, XRD), DFT studies and DNA binding properties of [Ni(C6H5CH2COO)(C12H8N2)2](ClO4)(CH3OH) compound

    Gökhan Dıkmen, İbrahim Kani

    Maqola20203 iqtibos
    ABI

  21. Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies

    Fazilath Basha A, F. Liakath Ali Khan, S. Muthu +1

    Maqola20213 iqtibos
    ABI

  22. Molecular Structure, Experimental and Theoretical Vibrational Spectroscopy, (HOMO-LUMO, NBO) Investigation, (RDG, AIM) Analysis, (MEP, NLO) Study and Molecular Docking of Ethyl-2-{[4-Ethyl-5-(Quinolin-8-yloxyMethyl)-4H-1,2,4-Triazol-3-yl] Sulfanyl} Acetate

    Merzouk Saidj, Ahmed Djafri, Rachida Rahmani +4

    Maqola20223 iqtibos
    ABI

  23. Theoretical vibrational spectroscopy (FT-IR), PED and DFT calculations of chromones and thiochromones

    Eslam B. Elkaeed, Ehsan Ullah Mughal, Samia Kausar +4

    Maqola20223 iqtibos
    ABI

  24. Solid-state Synthesis, electronic Structure Studies, Solvent Interaction through Hydrogen Bonding, and Molecular Docking Studies of 2,2’-((1,2-Phenylenebis(Azaneylylidene))Bis (Methaneylylidene))Diphenol from <i>o</i> -Phenylenediamine and Salicylaldehyde

    N. Elangovan, T. Sankar Ganesan, B. Rajeswari +5

    Maqola20233 iqtibos
    ABI

  25. Synthesis, biological evaluation, and molecular docking studies of novel diclofenac derivatives as antibacterial agents

    Mahmoud M. Hamed, Mostafa Sayed, Shawkat A. Abdel‐Mohsen +4

    Maqola20222 iqtibos
    ABI