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49 ta ish

Ish: Intermolecular interactions in water and ethanol solution of ethyl acetate: Raman, DFT, MEP, FMO, AIM, NCI-RDG, ELF, and LOL analyses

  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. Density-functional thermochemistry. III. The role of exact exchange

    Axel D. Becke

    Maqola199374 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. Study of formamide molecular clusters by Raman spectroscopy and quantum-chemical calculations

    H. Hushvaktov, Bekzod Khudaykulov, А. Jumabaev +3

    MaqolaSurfactants and Colloidal SystemsMolecular Crystals and Liquid Crystals202213 iqtibos
    ABI

  8. Exploring the non-covalent interactions, vibrational and electronic properties of 2-methyl-4-hydro-1,3,4-triazol-thione-5 in different solutions

    Utkirjon Holikulov, Masrur Khodiev, Noureddine Issaoui +3

    MaqolaNonlinear Optical Materials ResearchJournal of King Saud University - Science202411 iqtibos
    ABI

  9. Raman and ab initio study of intermolecular interactions in aniline

    А. Jumabaev, Bekzod Khudaykulov, I. Doroshenko +2

    MaqolaMolecular spectroscopy and chiralityVibrational Spectroscopy202210 iqtibos
    ABI

  10. Noncovalent interactions in N-methylurea crystalline hydrates

    Аleksandr S. Kazachenko, Aleksandr S. Kazachenko, Noureddine Issaoui +6

    MaqolaCrystallography and molecular interactionsZeitschrift für Physikalische Chemie202310 iqtibos
    ABI

  11. Theoretical and experimental approach on investigation of ethylurea-water clusters

    Аleksandr S. Kazachenko, Aleksandr S. Kazachenko, Utkirjon Holikulov +6

    MaqolaCrystallography and molecular interactionsZeitschrift für Physikalische Chemie202310 iqtibos
    ABI

  12. Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n = 1, …, 5): X-ray, DFT, NBO, AIM, and RDG analyses

    Feride Akman, Noureddine Issaoui, Аleksandr S. Kazachenko

    Maqola20209 iqtibos
    ABI

  13. Aggregation of molecules in liquid pyridine and its solutions: Raman spectra and quantum-chemical calculations

    F. H. Tukhvatullin, B.G. Hudayberdiev, А. Jumabaev +2

    MaqolaThermodynamic properties of mixturesJournal of Molecular Liquids20109 iqtibos
    ABI

  14. 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

  15. Definition of Molecular Structure: By Choice or by Appeal to Observation?

    Richard F. W. Bader

    Maqola20108 iqtibos
    ABI

  16. A New Insight into Non-covalent Interactions in 1,4-Disubstituted 1H-1,2,3-Triazole: Synthesis, X-ray structure, DFT calculations, in vitro Lipoxygenase Inhibition (LOX) and in silico Studies

    Muhammad Naeem Ahmed, Sadia Shabbir, Bakhtawar Batool +6

    Maqola20218 iqtibos
    ABI

  17. Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations

    Michał H. Jamróz

    Maqola20138 iqtibos
    ABI

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

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

    Maqola20227 iqtibos
    ABI

  19. DFT Calculations of Some Important Radicals Used in the Nitroxide-Mediated Polymerization and Their HOMO‒LUMO, Natural Bond Orbital, and Molecular Electrostatic Potential Comparative Analysis

    Feride Akman, Аleksandr S. Kazachenko, Noureddine Issaoui

    Maqola20227 iqtibos
    ABI

  20. Manifestation of Intermolecular Interactions in Raman Spectra and ab Initio Calculations of Molecular Aggregation in Liquid Ethylene Glycol

    F.N. Tukhvatullin, U. N. Tashkenbaev, А. Jumabaev +3

    MaqolaThermodynamic properties of mixturesUkrainian Journal of Physics20147 iqtibos
    ABI

  21. Formation of Hydrogen Bonds and Vibrational Processes in Dimethyl Sulfoxide and Its Aqueous Solutions: Raman Spectroscopy and Ab Initio Calculations

    А. Jumabaev, H. Hushvaktov, B. Khudaykulov +4

    MaqolaSpectroscopy and Quantum Chemical StudiesUkrainian Journal of Physics20237 iqtibos
    ABI

  22. Hydration of Sulfo and Methyl Groups in Dimethyl Sulfoxide Is Accompanied by the Formation of Red-Shifted Hydrogen Bonds and Improper Blue-Shifted Hydrogen Bonds:  An ab Initio Quantum Chemical Study

    Eva Mrázková, Pavel Hobza

    Maqola20036 iqtibos
    ABI

  23. Tuning the Computational Evaluation of Spectroscopic, ELF, LOL, NCI analysis and Molecular Docking of Novel Anti COVID-19 Molecule 4-Dimethylamino Pyridinium 3, 5-Dichlorosalicylate

    J.D. Deephlin Tarika, X.D. Divya Dexlin, S. Madhankumar +2

    Maqola20215 iqtibos
    ABI

  24. Molecular level interaction of solvents (water, benzene and DMSO) analysis of the 2-Bromo-6-nitrotoluene's reactive charge transfer, docking, and spectroscopic properties

    P. Sangeetha, A. Prabakaran, Noureddine Issaoui +2

    Maqola20234 iqtibos
    ABI

  25. Solvent effects on the structural, spectroscopic, electronic properties, NCI-RDG analysis, molecular docking and molecular dynamics studies of 1-benzyl-indole-3-carbinol

    Stève–Jonathan Koyambo-Konzapa, R. Premkumar, George Amolo +1

    Maqola20243 iqtibos
    ABI