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61 ta ish

Ish: Fluorescence Properties of (E)-4-((2-fluorobenzylidene) amino) Benzenesulfonamide: Synthesis, Spectroscopic, Cyclic Voltammetry, Antibacterial, and Molecular Docking Studies

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011110 iqtibos
    ABI

  2. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

    Garrett M. Morris, Ruth Huey, William Lindstrom +4

    Maqola200912 iqtibos
    ABI

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

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

    Maqola20229 iqtibos
    ABI

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

    Michał H. Jamróz

    Maqola20138 iqtibos
    ABI

  5. Interaction Region Indicator: A Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions**

    Tian Lu, Qinxue Chen

    Maqola20217 iqtibos
    ABI

  6. 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

    Maqola20217 iqtibos
    ABI

  7. 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

  8. Eco-friendly synthesis, characterization, in-silico ADMET and molecular docking analysis of novel carbazole derivatives as antibacterial and antifungal agents

    Oussama Merzouki, N. Arrousse, Azeddin El Barnossi +5

    Maqola20224 iqtibos
    ABI

  9. Discovery of sulfadrug–pyrrole conjugates as carbonic anhydrase and acetylcholinesterase inhibitors

    Mehmet Gümüş, Şemsi N. Babacan, Yeliz Demir +3

    Maqola20214 iqtibos
    ABI

  10. Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile

    K. Arulaabaranam, S. Muthu, G. Mani +1

    Maqola20214 iqtibos
    ABI

  11. 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

    Maqola20214 iqtibos
    ABI

  12. Molecular structure, spectral studies, NBO, HOMO–LUMO profile, MEP and Mulliken analysis of 3β,6β-dichloro-5α-hydroxy-5α–cholestane

    Mahboob Alam, Soonheum Park

    Maqola20184 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. DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

    Benjamin Meyer, Senja Barthel, Amber Mace +4

    Maqola20193 iqtibos
    ABI

  16. Vibrational spectra (experimental and theoretical), molecular structure, natural bond orbital, HOMO–LUMO energy, Mulliken charge and thermodynamic analysis of N′-hydroxy-pyrimidine-2-carboximidamide by DFT approach

    N.J. Jasmine, P.T. Muthiah, C. Arunagiri +1

    Maqola20153 iqtibos
    ABI

  17. Molecular structure, vibrational spectroscopic, NBO, HOMO–LUMO and Mulliken analysis of 4-methyl-3-nitro benzyl chloride

    M. Arivazhagan, R. Kavitha

    Maqola20113 iqtibos
    ABI

  18. Crystal structure, spectroscopic studies, DFT calculations, cyclic voltammetry and biological activity of a copper (II) Schiff base complex

    Wafa Benabid, Kamel Ouari, Sabrina Bendia +2

    Maqola20193 iqtibos
    ABI

  19. 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

  20. 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

  21. (E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis), Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies

    S. Sowrirajan, N. Elangovan, G. Ajithkumar +1

    Maqola20223 iqtibos
    ABI

  22. Synthesis, spectroscopic (13C/1H-NMR, FT-IR) investigations, quantum chemical modelling (FMO, MEP, NBO analysis), and antioxidant activity of the bis-benzimidazole molecule

    Amine Ouaket, Anas Chraka, Ihssane Raissouni +3

    Maqola20223 iqtibos
    ABI

  23. Theoretical structural analysis (FT-IR, FT-R), solvent effect on electronic parameters NLO, FMO, NBO, MEP, UV (IEFPCM model), Fukui function evaluation with pharmacological analysis on methyl nicotinate

    M. Vennila, R. Rathikha, S. Muthu +2

    Maqola20223 iqtibos
    ABI

  24. Solvent-solute interaction, thermodynamic behaviour, structural, chemical and anti-cancer biological properties of 3(2H)-furanone derivatives

    Sheryl Cherian Parakkal, Riya Datta, S. Muthu +2

    Maqola20233 iqtibos
    ABI

  25. 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