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62 ta ish

Ish: Solvents and their influence on electronic properties in IEFPCM solvation model, anticancer activity, and docking studies on (E)-2-((4-chlorobenzylidene) amino)phenol

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011110 iqtibos
    ABI

  2. 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

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

    Michał H. Jamróz

    Maqola20138 iqtibos
    ABI

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

    Tian Lu, Qinxue Chen

    Maqola20217 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

    Maqola20217 iqtibos
    ABI

  6. 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

  7. 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

  8. Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches

    Necmi Dege, Halil Gökçe, Onur Erman Doĝan +4

    Maqola20224 iqtibos
    ABI

  9. 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

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

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

    Maqola20214 iqtibos
    ABI

  11. 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

  12. 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

  13. 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

    Maqola20224 iqtibos
    ABI

  14. 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

  15. 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

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

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

    Maqola20243 iqtibos
    ABI

  17. Structural, Spectral, Pharmacokinetics Analysis (in-Silico), Drug-Likeness, NCI Analysis (ELF, LOL, IRI & DORI) & Molecular Docking Computations of 2-Hydroxy 2-Phenyl Acetophenone a DFT Approaches

    S. Mallika, N. Thirughanasambantham, B.K. Revathi +3

    Maqola20243 iqtibos
    ABI

  18. Synthesis and spectral characterization of some metal complexes with new heterocyclic azo imidazole dye ligand and study biological activity as anticancer

    Dunya Yousif Fnfoon, Khalid J. Al-Adilee

    Maqola20222 iqtibos
    ABI

  19. Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide

    Halil Gökçe, Fatih Şen, Yusuf Sert +3

    Maqola20222 iqtibos
    ABI

  20. Synthesis, structural investigation, computational study, antimicrobial activity and molecular docking studies of novel synthesized (E)-4-((pyridine-4-ylmethylene)amino)-N-(pyrimidin-2-yl)benzenesulfonamide from pyridine-4-carboxaldehyde and sulfadiazine

    N. Elangovan, S. Sowrirajan, K. Manoj +1

    Maqola20212 iqtibos
    ABI

  21. Synthesis, characterization and self-assembly of new cholesteryl-substitued sym-tetrazine: Fluorescence, gelation and mesogenic properties

    Amerah Alsoliemy, Abdulmajeed F. Alrefaei, Samah J. Almehmadi +4

    Maqola20212 iqtibos
    ABI

  22. Synthesis and characterization of the fluorescence utility of two Visible-Light-Absorbing tryptophan derivatives

    Robert J. Micikas, Arusha Acharyya, Amos B. Smith +1

    Maqola20222 iqtibos
    ABI

  23. Synthesis, antimicrobial evaluation, crystal structure, Hirschfeld surface analysis and docking studies of 4-[2-(1-methyl-1H-imidazol-2-ylsulfanyl)-acetylamino]-benzenesulfonic acid

    Mohammed H. Geesi, Yassine Riadi, Abdellah Kaïba +5

    Maqola20222 iqtibos
    ABI

  24. Novel α-aminophosphonate derivates synthesis, theoretical calculation, Molecular docking, and in silico prediction of potential inhibition of SARS-CoV-2

    Rachida Kerkour, Nadjib Chafai, Ouahiba Moumeni +1

    Maqola20222 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