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Ushbu ish iqtibos qilgan ishlar

49 ta ish

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

    Maqola2011110 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

    Maqola198884 iqtibos
    ABI

  3. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Maqola199677 iqtibos
    ABI

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

    Axel D. Becke

    Maqola199374 iqtibos
    ABI

  5. 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

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

    Enrique Espinosa, Elı́es Molins, Claude Lecomte

    Maqola199816 iqtibos
    ABI

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

    Isabel Rozas, Ibón Alkorta, José Elguero

    Maqola200016 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 Crystals202213 iqtibos
    ABI

  9. 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

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

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

    MaqolaMolecular spectroscopy and chiralityVibrational Spectroscopy202210 iqtibos
    ABI

  11. 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

  12. 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

  13. 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 Modeling20248 iqtibos
    ABI

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

    Richard F. W. Bader

    Maqola20108 iqtibos
    ABI

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

    Michał H. Jamróz

    Maqola20138 iqtibos
    ABI

  16. 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

  17. 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

  18. 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

  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

    Maqola20216 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

    Maqola20215 iqtibos
    ABI

  21. 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

  22. 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

  23. 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

    Maqola20224 iqtibos
    ABI

  24. 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, Аleksandr S. Kazachenko +4

    Maqola20234 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

    Maqola20053 iqtibos
    ABI