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Ushbu ish iqtibos qilgan ishlar

64 ta ish

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

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011110 iqtibos
    ABI

  2. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Maqola199677 iqtibos
    ABI

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

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

    Maqola200727 iqtibos
    ABI

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

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

    MaqolaSpectroscopy and Quantum Chemical StudiesUkrainian Journal of Physics202219 iqtibos
    ABI

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

    Enrique Espinosa, Elı́es Molins, Claude Lecomte

    Maqola199816 iqtibos
    ABI

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

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

    Maqola200515 iqtibos
    ABI

  7. Atoms in molecules

    R. F. W. Bader

    Maqola198514 iqtibos
    ABI

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

    Timo Koopmans

    Maqola193412 iqtibos
    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

    MaqolaNonlinear Optical Materials ResearchJournal of Molecular Liquids20238 iqtibos
    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

    MaqolaChemical Thermodynamics and Molecular StructureJournal of King Saud University - Science20228 iqtibos
    ABI

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

    Peter Politzer, Jane S. Murray

    Maqola20028 iqtibos
    ABI

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

    Masrur Khodiev, Utkirjon Holikulov, А. Jumabaev +4

    MaqolaNonlinear Optical Materials ResearchJournal of Molecular Liquids20237 iqtibos
    ABI

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

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

    Maqola20227 iqtibos
    ABI

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

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

    Maqola20194 iqtibos
    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

    Maqola20223 iqtibos
    ABI

  16. Nonlinear Dielectric Polarization in Optical Media

    D. A. Kleinman

    Maqola19623 iqtibos
    ABI

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

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

    Maqola20203 iqtibos
    ABI

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

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

    Maqola20213 iqtibos
    ABI

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

    Heiko Jacobsen

    Maqola20083 iqtibos
    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

    Maqola20153 iqtibos
    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

    Maqola20213 iqtibos
    ABI

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

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

    Maqola20012 iqtibos
    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

    Maqola20222 iqtibos
    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

    Maqola20222 iqtibos
    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

    Maqola20232 iqtibos
    ABI