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Ish: Molecular structure, vibrational spectral assignments, MEP, HOMO-LUMO, AIM, NCI, RDG, ELF, LOL properties of acetophenone and for its solutions based on DFT calculations

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011135 iqtibos
    ABI

  2. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

    Chengteh Lee, Weitao Yang, Robert G. Parr

    MaqolaOchiq kirish1988107 iqtibos
    ABI

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

    Axel D. Becke

    Maqola199399 iqtibos
    ABI

  4. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Maqola199691 iqtibos
    ABI

  5. 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

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

    Enrique Espinosa, Elı́es Molins, Claude Lecomte

    Maqola199818 iqtibos
    ABI

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

    Isabel Rozas, Ibón Alkorta, José Elguero

    Maqola200017 iqtibos
    ABI

  8. 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 Crystals202216 iqtibos
    ABI

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

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

    MaqolaMolecular spectroscopy and chiralityVibrational Spectroscopy202214 iqtibos
    ABI

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

    А. Jumabaev, Stève–Jonathan Koyambo-Konzapa, H. Hushvaktov +7

    MaqolaThermodynamic properties of mixturesJournal of Molecular Modeling202413 iqtibos
    ABI

  11. 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

    MaqolaOchiq kirishNonlinear Optical Materials ResearchJournal of King Saud University - Science202412 iqtibos
    ABI

  12. 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

    MaqolaOchiq kirishSpectroscopy and Quantum Chemical StudiesUkrainian Journal of Physics202311 iqtibos
    ABI

  13. Noncovalent interactions in N-methylurea crystalline hydrates

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

    MaqolaCrystallography and molecular interactionsZeitschrift für Physikalische Chemie202311 iqtibos
    ABI

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

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

    MaqolaCrystallography and molecular interactionsZeitschrift für Physikalische Chemie202311 iqtibos
    ABI

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

    Richard F. W. Bader

    Maqola201010 iqtibos
    ABI

  16. 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

    Maqola20038 iqtibos
    ABI

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

    Michał H. Jamróz

    Maqola20138 iqtibos
    ABI

  18. 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, Aleksandr S. Kazachenko, Noureddine Issaoui

    Maqola20227 iqtibos
    ABI

  19. Impact of non-covalent interactions on FT-IR spectrum and properties of 4-methylbenzylammonium nitrate. A DFT and molecular docking study

    Mouna Medimagh, Noureddine Issaoui, Sofian Gatfaoui +4

    MaqolaOchiq kirish20217 iqtibos
    ABI

  20. 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

    MaqolaOchiq kirish20216 iqtibos
    ABI

  21. Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate

    Arulraj Ramalingam, Murugavel Kuppusamy, Sivakumar Sambandam +5

    MaqolaOchiq kirish20225 iqtibos
    ABI

  22. Molecular Structure, Electronic Properties, Reactivity (ELF, LOL, and Fukui), and NCI-RDG Studies of the Binary Mixture of Water and Essential Oil of Phlomis bruguieri

    Feride Akman, Azize Demirpolat, Aleksandr S. Kazachenko +4

    MaqolaOchiq kirish20235 iqtibos
    ABI

  23. Exploring the interaction of ionic liquids with Al12N12 and Al12P12 nanocages for better electrode-electrolyte materials in super capacitors

    Palwasha Khan, Muhammad Jamshaid, Sobia Tabassum +5

    Maqola20214 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

    MaqolaOchiq kirish20234 iqtibos
    ABI

  25. Prediction of Vapor−Liquid Equilibria Data from C−H Band Shifts of Raman Spectra and Activity Coefficients at Infinite Dilution in Some Aqueous Systems

    Lu Ma, Haoran Li, Congmin Wang +2

    Maqola20054 iqtibos
    ABI