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Ish: Synthesis and Structural Profiling of a Fluorinated Bis Schiff Base: a Comprehensive Study Via DFT and Molecular Topology

  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. 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

  4. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. RETRACTED: Synthesis, solvent role, absorption and emission studies of cytosine derivative

    N. Elangovan, Natarajan Arumugam, Abdulrahman I. Almansour +4

    Maqola20243 iqtibos
    ABI

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

    M. Arivazhagan, R. Kavitha

    Maqola20113 iqtibos
    ABI

  12. 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

  13. (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

  14. Synthesis, solvent role in TD-DFT (IEFPCM model), fluorescence and reactivity properties, topology and molecular docking studies on sulfathiazole derivative

    Subramaniyan Arulmurugan, Jasmine P. Vennila, Helen P. Kavitha +5

    Maqola20243 iqtibos
    ABI

  15. 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

  16. 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

  17. 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

  18. 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

  19. Molecular structure, natural bond analysis, vibrational and electronic spectra, surface enhanced Raman scattering and Mulliken atomic charges of the normal modes of [Mn(DDTC) 2 ] complex

    Claudio A. Téllez S., A.C. Costa, M.A. Mondragón +5

    Maqola20163 iqtibos
    ABI

  20. Synthesis, molecular docking and DFT analysis of novel bis-Schiff base derivatives with thiobarbituric acid for α-glucosidase inhibition assessment

    Saba Gul, Faheem Jan, Aftab Alam +6

    Maqola20243 iqtibos
    ABI

  21. Synthesis, characterization, computational, excited state properties, wave function and molecular docking studies of (E)-1-(perfluorophenyl)-N-(p-tolyl) methanimine

    J. Geethapriya, A. Shanthidevi, M. Arivazhagan +4

    Maqola20222 iqtibos
    ABI

  22. Structural, electronic features, photoluminescence property, antimicrobial activity and spectral properties of 5-bromosalicylaldehyde derivative

    N. Elangovan, P. Pandian, A. Kasthuri +4

    Maqola20232 iqtibos
    ABI

  23. Molecular Docking and Comparative Vibrational Spectroscopic Analysis, HOMO-LUMO, Polarizabilities, and Hyperpolarizabilities of <i>N</i>-(4-Bromophenyl)-4-Nitrobenzamide by Different DFT (B3LYP, B3PW91, and MPW1PW91) Methods

    Apoorva Dwivedi, Abhishek Kumar

    Maqola20192 iqtibos
    ABI

  24. Spectroscopic characterization (IR, UV-Vis), and HOMO-LUMO, MEP, NLO, NBO Analysis and the Antifungal Activity for 4-Bromo-N-(2-nitrophenyl) benzamide; Using DFT Modeling and In silico Molecular Docking

    Suzan K. Alghamdi, Faheem Abbas, Rageh K. Hussein +2

    Maqola20222 iqtibos
    ABI

  25. Synthesis, computational, reactivity analysis, non-covalent interaction and docking studies on (N1E,N2E)-N1,N2-bis(2,4-dichlorobenzylidene)-4-methylbenzene-1,2-diamine

    N. Elangovan, T. Sankar Ganesan, A. Vishveshwaran +4

    Maqola20242 iqtibos
    ABI