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39 та иш

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

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Мақола2011110 иқтибос
    ABI

  2. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Мақола199677 иқтибос
    ABI

  3. Взаємодія валіну з молекулами води: дослідження методами DFT та раманівської спектроскопії

    А. Jumabaev, Utkirjon Holikulov, H. Hushvaktov +2

    МақолаSpectroscopy and Quantum Chemical StudiesUkrainian Journal of Physics202219 иқтибос
    ABI

  4. Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities

    Enrique Espinosa, Elı́es Molins, Claude Lecomte

    Мақола199816 иқтибос
    ABI

  5. Behavior of Ylides Containing N, O, and C Atoms as Hydrogen Bond Acceptors

    Isabel Rozas, Ibón Alkorta, José Elguero

    Мақола200016 иқтибос
    ABI

  6. Hydrogen bonds: relation between lengths and electron densities at bond critical points

    T.-H. Tang, Eugen Deretey, Svend J. Knak Jensen +1

    Мақола200515 иқтибос
    ABI

  7. Atoms in molecules

    R. F. W. Bader

    Мақола198514 иқтибос
    ABI

  8. Raman spectra and ab initio calculation of a structure of aqueous solutions of methanol

    H. Hushvaktov, F. H. Tukhvatullin, А. Jumabaev +4

    МақолаSpectroscopy and Quantum Chemical StudiesJournal of Molecular Structure20169 иқтибос
    ABI

  9. Intermolecular interactions in ethanol solution of OABA: Raman, FTIR, DFT, M062X, MEP, NBO, FMO, AIM, NCI, RDG analysis

    А. Jumabaev, Utkirjon Holikulov, H. Hushvaktov +2

    МақолаNonlinear Optical Materials ResearchJournal of Molecular Liquids20238 иқтибос
    ABI

  10. Estimation of electrostatic and covalent contributions to the enthalpy of H-bond formation in H-complexes of 1,2,3-benzotriazole with proton-acceptor molecules by IR spectroscopy and DFT calculations

    Masrur Khodiev, Utkirjon Holikulov, Noureddine Issaoui +3

    МақолаChemical Thermodynamics and Molecular StructureJournal of King Saud University - Science20228 иқтибос
    ABI

  11. New Heterocyclic Compound as Carbon Steel Corrosion Inhibitor in 1 M H<sub>2</sub>SO<sub>4</sub>, High Efficiency at Low Concentration: Experimental and Theoretical Studies

    Mahmood A. Albo Hay Allah, Asim A. Balakit, Hamida Idan Salman +2

    Мақола20225 иқтибос
    ABI

  12. 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

    Мақола20224 иқтибос
    ABI

  13. Infrared spectral density of hydrogen bonds within the strong anharmonic coupling theory: Quadratic dependence of the angular frequency and the equilibrium position of the fast mode

    Najeh Rekik, Houcine Ghalla, Noureddine Issaoui +2

    Мақола20073 иқтибос
    ABI

  14. Study of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method

    Arulraj Ramalingam, Sivakumar Sambandam, Mouna Medimagh +3

    Мақола20213 иқтибос
    ABI

  15. DFT and molecular docking study of the effect of a green solvent (water and DMSO) on the structure, MEP, and FMOs of the 1-ethylpiperazine-1,4-diium bis(hydrogenoxalate) compound

    Mouna Medimagh, Cherifa Ben Mleh, Noureddine Issaoui +5

    Мақола20223 иқтибос
    ABI

  16. IR spectral density of H-bonds. Both intrinsic anharmonicity of the fast mode and the H-bond bridge. Part I: Anharmonic coupling parameter and temperature effects

    Najeh Rekik, Noureddine Issaoui, Houcine Ghalla +2

    Мақола20072 иқтибос
    ABI

  17. Theoretical infrared line shapes of H‐bonds within the strong anharmonic coupling theory and Fermi resonances effects

    Noureddine Issaoui, Najeh Rekik, Brahim Oujia +1

    Мақола20092 иқтибос
    ABI

  18. Anharmonic effects on theoretical IR line shapes of medium strong H(D) bonds

    Noureddine Issaoui, Najeh Rekik, Brahim Oujia +1

    Мақола20082 иқтибос
    ABI

  19. Hydrogen bond models and theories: The dual hydrogen bond model and its consequences

    P. Gilli, Gastone Gilli

    Мақола20102 иқтибос
    ABI

  20. Recent Researches in Triazole Compounds as Medicinal Drugs

    Cheng‐He Zhou, Yajun Wang

    Шарҳ мақола20122 иқтибос
    ABI

  21. Natural Bond Orbitals and the Nature of the Hydrogen Bond

    Anthony J. Stone

    Мақола20172 иқтибос
    ABI

  22. Intermolecular interactions and molecular docking investigations on 4-methoxybenzaldehyde

    Houcine Ghalla, Noureddine Issaoui, Fehmi Bardak +1

    Мақола20182 иқтибос
    ABI

  23. Hydrogen bonding from a valence bond theory perspective: the role of covalency

    Coleen T. Nemes, Croix J. Laconsay, John Morrison Galbraith

    Мақола20182 иқтибос
    ABI

  24. Antibacterial activity study of 1,2,4-triazole derivatives

    Feng Gao, Tengfei Wang, Jiaqi Xiao +1

    Шарҳ мақола20192 иқтибос
    ABI

  25. Exploring recent developments on 1,2,4‐triazole: Synthesis and biological applications

    Reshma Sathyanarayana, Boja Poojary

    Мақола20202 иқтибос
    ABI