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Ushbu ish iqtibos qilgan ishlar

67 ta ish

Ish: Intermolecular interactions in ethanol solution of OABA: Raman, FTIR, DFT, M062X, MEP, NBO, FMO, AIM, NCI, RDG analysis

  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. 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

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

    Enrique Espinosa, Elı́es Molins, Claude Lecomte

    Maqola199816 iqtibos
    ABI

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

    Isabel Rozas, Ibón Alkorta, José Elguero

    Maqola200016 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. Quantum Mechanical Continuum Solvation Models

    Jacopo Tomasi, Benedetta Mennucci, Roberto Cammi

    Sharh maqola20059 iqtibos
    ABI

  10. Raman spectra and ab initio calculation of a structure of aqueous solutions of methanol

    H. Hushvaktov, F. H. Tukhvatullin, А. Jumabaev +4

    MaqolaSpectroscopy and Quantum Chemical StudiesJournal of Molecular Structure20169 iqtibos
    ABI

  11. 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

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

    Richard F. W. Bader

    Maqola20108 iqtibos
    ABI

  13. 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

  14. Intermolecular interaction study of l-Threonine in polar aprotic Solvent: Experimental and theoretical study

    Neelam Chetry, Th. Gomti Devi

    Maqola20218 iqtibos
    ABI

  15. 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

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

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

    Maqola20227 iqtibos
    ABI

  17. 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

  18. 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

  19. Role of Frontier Orbitals in Chemical Reactions

    Kenichi Fukui

    Maqola19824 iqtibos
    ABI

  20. Facile synthesis of 4-aryl-N-(5-methyl-1H-pyrazol-3-yl)benzamides via Suzuki Miyaura reaction: Antibacterial activity against clinically isolated NDM-1-positive bacteria and their Docking Studies

    Gulraız Ahmad, Nasır Rasool, Muhammad Usman Qamar +4

    Maqola20214 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. Infrared spectral density of hydrogen bonds within the strong anharmonic coupling theory: Quadratic dependence of the angular frequency and the equilibrium position of the fast mode

    Najeh Rekik, Houcine Ghalla, Noureddine Issaoui +2

    Maqola20073 iqtibos
    ABI

  23. Synthesis, single crystal X-ray, spectroscopic and computational (DFT) studies 2,1-benzothiazine based hydrazone derivatives

    Shakeel Ahmad, Tariq Mahmood, Matloob Ahmad +5

    Maqola20213 iqtibos
    ABI

  24. Effects of Microsolvation on the Structures and Reactions of Neutral and Zwitterion Alanine:  Computational Study

    Doo‐Sik Ahn, Sungwoo Park, In‐Sun Jeon +4

    Maqola20032 iqtibos
    ABI

  25. IR spectral density of H-bonds. Both intrinsic anharmonicity of the fast mode and the H-bond bridge. Part I: Anharmonic coupling parameter and temperature effects

    Najeh Rekik, Noureddine Issaoui, Houcine Ghalla +2

    Maqola20072 iqtibos
    ABI