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64 та иш

Иш: The molecular structure, vibrational spectra, solvation effect, non-covalent interactions investigations of psilocin

  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. cclib: A library for package‐independent computational chemistry algorithms

    Noel M. O’Boyle, Adam L. Tenderholt, Karol M. Langner

    Мақола200727 иқтибос
    ABI

  4. 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

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

    Enrique Espinosa, Elı́es Molins, Claude Lecomte

    Мақола199816 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. Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms

    Timo Koopmans

    Мақола193412 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. The fundamental nature and role of the electrostatic potential in atoms and molecules

    Peter Politzer, Jane S. Murray

    Мақола20028 иқтибос
    ABI

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

    Masrur Khodiev, Utkirjon Holikulov, А. Jumabaev +4

    МақолаNonlinear Optical Materials ResearchJournal of Molecular Liquids20237 иқтибос
    ABI

  13. Experimental and theoretical study of the sulfamic acid-urea deep eutectic solvent

    Аleksandr S. Kazachenko, Noureddine Issaoui, Mouna Medimagh +7

    Мақола20227 иқтибос
    ABI

  14. The amazing potential of fungi: 50 ways we can exploit fungi industrially

    Kevin D. Hyde, Jianchu Xu, Sylvie Rapior +60

    Мақола20194 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. Nonlinear Dielectric Polarization in Optical Media

    D. A. Kleinman

    Мақола19623 иқтибос
    ABI

  17. Theoretical DFT interpretation of infrared spectra of biologically active arabinogalactan sulphated derivatives

    Аleksandr S. Kazachenko, Felix N. Tomilin, Anastasia A. Pozdnyakova +4

    Мақола20203 иқтибос
    ABI

  18. Non covalent interactions and molecular docking studies on morphine compound

    Abir Sagaama, Noureddine Issaoui, Omar M. Al-Dossary +2

    Мақола20213 иқтибос
    ABI

  19. Localized-orbital locator (LOL) profiles of chemical bonding

    Heiko Jacobsen

    Мақола20083 иқтибос
    ABI

  20. On the Importance of CH/π and CH⋅⋅⋅HC Interactions in the Solid State Structure of 15‐Lipoxygenase Inhibitors Based on Eugenol Derivatives

    Masoud Mirzaei, Mohsen Nikpour, Antonio Bauzá +1

    Мақола20153 иқтибос
    ABI

  21. Quantum chemical studies on molecular structure, AIM, ELF, RDG and antiviral activities of hybrid hydroxychloroquine in the treatment of COVID-19: Molecular docking and DFT calculations

    Olfa Noureddine, Noureddine Issaoui, Mouna Medimagh +2

    Мақола20213 иқтибос
    ABI

  22. Molecular surface electrostatic potentials in relation to noncovalent interactions in biological systems

    Peter Politzer, Jane S. Murray, Zenaida Peralta‐Inga

    Мақола20012 иқтибос
    ABI

  23. Chemical Characterization and Molecular Dynamics Simulations of Bufotenine by Surface-Enhanced Raman Scattering (SERS) and Density Functional Theory (DFT)

    Xuanyi Wu, María Vega Cañamares, Ioanna Kakoulli +1

    Мақола20222 иқтибос
    ABI

  24. An Experimental and Theoretical Study on Essential Oil of Aethionema sancakense: Characterization, Molecular Properties and RDG Analysis

    Azize Demirpolat, Feride Akman, Аleksandr S. Kazachenko

    Мақола20222 иқтибос
    ABI

  25. RETRACTED: Structural analysis, reactivity descriptors (HOMO-LUMO, ELF, NBO), effect of polar (DMSO, EtOH, H2O) solvation, and libido-enhancing potential of resveratrol by molecular docking

    Eze A. Adindu, Obinna C. Godfrey, Eyuwa I. Agwupuye +5

    Мақола20232 иқтибос
    ABI