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55 ta ish

Ish: Intermolecular Dynamics of Aniline in Ethyl Acetate: A Raman Spectroscopy and DFT Approach

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011135 iqtibos
    ABI

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

    Axel D. Becke

    Maqola199399 iqtibos
    ABI

  3. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Maqola199691 iqtibos
    ABI

  4. 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

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

    Isabel Rozas, Ibón Alkorta, José Elguero

    Maqola200017 iqtibos
    ABI

  6. 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

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

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

    MaqolaMolecular spectroscopy and chiralityVibrational Spectroscopy202214 iqtibos
    ABI

  8. 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

  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

    MaqolaOchiq kirishNonlinear Optical Materials ResearchJournal of King Saud University - Science202412 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 Structure201611 iqtibos
    ABI

  11. 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

  12. 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

  13. 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

  14. The structure of liquid alcohols and the temperature dependence of vibrational bandwidth

    V. Pogorelov, Л. А. Булавін, I. Doroshenko +2

    Maqola200411 iqtibos
    ABI

  15. Classification of chemical bonds based on topological analysis of electron localization functions

    Bernard Silvi, Andreas Savin

    Maqola199410 iqtibos
    ABI

  16. Propanol Clustering in Argon Matrix: 2D FTIR Correlation Spectroscopy

    Vytautas Balevičius, Valdas Šablinskas, I. Doroshenko +1

    Maqola20229 iqtibos
    ABI

  17. 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

    MaqolaOchiq kirish20218 iqtibos
    ABI

  18. ABCluster: the artificial bee colony algorithm for cluster global optimization

    Jun Zhang, Michael Dolg

    Maqola20158 iqtibos
    ABI

  19. Vibrational Spectra and Computational Study of Amyl Acetate: MEP, AIM, RDG, NCI, ELF and LOL Analysis

    А. Jumabaev, H. Hushvaktov, А. Absanov +3

    MaqolaCrystallography and molecular interactionsUkrainian Journal of Physics20247 iqtibos
    ABI

  20. 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

  21. The molecular structure, vibrational spectra, solvation effect, non-covalent interactions investigations of psilocin

    Utkirjon Holikulov, Aleksandr S. Kazachenko, Noureddine Issaoui +4

    MaqolaPsychedelics and Drug StudiesSpectrochimica Acta Part A Molecular and Biomolecular Spectroscopy20247 iqtibos
    ABI

  22. New Heterocyclic Compound as Carbon Steel Corrosion Inhibitor in 1 M H<sub>2</sub>SO<sub>4</sub>, High Efficiency at Low Concentration: Experimental and Theoretical Studies

    Mahmood A. Albo Hay Allah, Asim A. Balakit, Hamida Idan Salman +2

    Maqola20225 iqtibos
    ABI

  23. Key features and updates for Origin 2018

    James G. Moberly, Matthew T. Bernards, Kristopher V. Waynant

    Sharh maqolaOchiq kirish20185 iqtibos
    ABI

  24. Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches

    Necmi Dege, Halil Gökçe, Onur Erman Doĝan +4

    Maqola20224 iqtibos
    ABI

  25. Hydration effects on molecular structure, vibrational, electronic properties, drug-likeness analysis, molecular docking, and molecular dynamics studies of (Z)-3-(2-oxo-2-phenylethylidene)indolin-2-one

    Stève–Jonathan Koyambo-Konzapa, Samar O. Aljazzar, Gilbert Yvon Mbesse Kongbonga +4

    Maqola20244 iqtibos
    ABI