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39 ta ish

Ish: 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

    Maqola2011135 iqtibos
    ABI

  2. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Maqola199691 iqtibos
    ABI

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

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

    MaqolaOchiq kirishSpectroscopy and Quantum Chemical StudiesUkrainian Journal of Physics202220 iqtibos
    ABI

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

    Enrique Espinosa, Elı́es Molins, Claude Lecomte

    Maqola199818 iqtibos
    ABI

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

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

    Maqola200517 iqtibos
    ABI

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

    Isabel Rozas, Ibón Alkorta, José Elguero

    Maqola200017 iqtibos
    ABI

  7. Atoms in molecules

    R. F. W. Bader

    Maqola198517 iqtibos
    ABI

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

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

    MaqolaSpectroscopy and Quantum Chemical StudiesJournal of Molecular Structure201611 iqtibos
    ABI

  9. 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

    MaqolaOchiq kirishChemical Thermodynamics and Molecular StructureJournal of King Saud University - Science20229 iqtibos
    ABI

  10. 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

    MaqolaNonlinear Optical Materials ResearchJournal of Molecular Liquids20238 iqtibos
    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

    Maqola20225 iqtibos
    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

    Maqola20224 iqtibos
    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

    MaqolaOchiq kirish20073 iqtibos
    ABI

  14. Recent Researches in Triazole Compounds as Medicinal Drugs

    Cheng‐He Zhou, Yajun Wang

    Sharh maqola20123 iqtibos
    ABI

  15. 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

    MaqolaOchiq kirish20213 iqtibos
    ABI

  16. 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

    MaqolaOchiq kirish20223 iqtibos
    ABI

  17. 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

    MaqolaOchiq kirish20072 iqtibos
    ABI

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

    Noureddine Issaoui, Najeh Rekik, Brahim Oujia +1

    MaqolaOchiq kirish20092 iqtibos
    ABI

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

    Noureddine Issaoui, Najeh Rekik, Brahim Oujia +1

    MaqolaOchiq kirish20082 iqtibos
    ABI

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

    P. Gilli, Gastone Gilli

    Maqola20102 iqtibos
    ABI

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

    Anthony J. Stone

    MaqolaOchiq kirish20172 iqtibos
    ABI

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

    Houcine Ghalla, Noureddine Issaoui, Fehmi Bardak +1

    Maqola20182 iqtibos
    ABI

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

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

    Maqola20182 iqtibos
    ABI

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

    Feng Gao, Tengfei Wang, Jiaqi Xiao +1

    Sharh maqola20192 iqtibos
    ABI

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

    Reshma Sathyanarayana, Boja Poojary

    Maqola20202 iqtibos
    ABI