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61 та иш

Иш: Electronic Structure, Absorption, and Cyclic Voltammetry Studies of Bis-Imine Schiff Base: a Combined Experimental and Theoretical Correlation

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Мақола2011110 иқтибос
    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

    Мақола20229 иқтибос
    ABI

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

    Tian Lu, Qinxue Chen

    Мақола20217 иқтибос
    ABI

  4. 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

    Мақола20217 иқтибос
    ABI

  5. 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

    Мақола20215 иқтибос
    ABI

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

    N. Elangovan, Natarajan Arumugam

    Мақола20245 иқтибос
    ABI

  7. 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

    Мақола20224 иқтибос
    ABI

  8. 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

    Мақола20214 иқтибос
    ABI

  9. 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

    Мақола20224 иқтибос
    ABI

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

    Mahboob Alam, Soonheum Park

    Мақола20184 иқтибос
    ABI

  11. 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

    Мақола20154 иқтибос
    ABI

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

    Mohammed Aarjane, Siham Slassi, Adib Ghaleb +1

    Мақола20214 иқтибос
    ABI

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

    Benjamin Meyer, Senja Barthel, Amber Mace +4

    Мақола20193 иқтибос
    ABI

  14. 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

    Мақола20243 иқтибос
    ABI

  15. 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

    Мақола20153 иқтибос
    ABI

  16. 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

    Мақола20193 иқтибос
    ABI

  17. 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

    Мақола20223 иқтибос
    ABI

  18. 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

    Мақола20223 иқтибос
    ABI

  19. 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

    Мақола20233 иқтибос
    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

    Мақола20203 иқтибос
    ABI

  21. 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

    Мақола20223 иқтибос
    ABI

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

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

    Мақола20223 иқтибос
    ABI

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

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

    Мақола20223 иқтибос
    ABI

  24. Influence of the solvents through molecular structure, wavefunction studies, biological activity prediction and molecular docking studies of 4,4-((1,2-phenylenebis (azaneylylidene)) bis (methaneylylidene)) bis(2-methoxyphenol)

    N. Elangovan, T. Sankar Ganesan, R. Vignesh +5

    Мақола20233 иқтибос
    ABI

  25. 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

    Мақола20163 иқтибос
    ABI