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45 ta ish

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

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

    Isabel Rozas, Ibón Alkorta, José Elguero

    Maqola200016 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. Raman spectra and non-empirical calculations of dimethylformamide molecular clusters structure

    H. Hushvaktov, А. Jumabaev, I. Doroshenko +1

    MaqolaMolecular Spectroscopy and StructureVibrational Spectroscopy202111 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. Aggregation of molecules in liquid methyl alcohol and its solutions: Raman spectra and ab initio calculations

    F. H. Tukhvatullin, V. Pogorelov, А. Jumabaev +3

    MaqolaSpectroscopy and Quantum Chemical StudiesJournal of Molecular Structure200710 iqtibos
    ABI

  11. 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

  12. Revealing Noncovalent Interactions

    Erin R. Johnson, Shahar Keinan, Paula Mori‐Sánchez +3

    Maqola20109 iqtibos
    ABI

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

    Neelam Chetry, Th. Gomti Devi

    Maqola20218 iqtibos
    ABI

  14. A quantum theory of molecular structure and its applications

    Richard F. W. Bader

    Sharh maqola19918 iqtibos
    ABI

  15. 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

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

    Vytautas Balevičius, Valdas Šablinskas, I. Doroshenko +1

    Maqola20227 iqtibos
    ABI

  17. NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

    Julia Contreras‐García, Erin R. Johnson, Shahar Keinan +4

    Maqola20116 iqtibos
    ABI

  18. 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

  19. Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile

    K. Arulaabaranam, S. Muthu, G. Mani +1

    Maqola20214 iqtibos
    ABI

  20. Temperature evolution of cluster structure in n-hexanol, isolated in Ar and N2 matrices and in condensed states

    O.A. Mishchuk, I. Doroshenko, Valdas Šablinskas +1

    Maqola20154 iqtibos
    ABI

  21. On Possible Models of Thermal Motion of Molecules and Temperature Effect on Relaxation of Optical Anisotropy in Bromine Benzene

    Sh. Otajonov, B. Eshchanov, A. Isamatov

    MaqolaChemical Thermodynamics and Molecular StructureUkrainian Journal of Physics20224 iqtibos
    ABI

  22. Manifestation of the laws of vibrational motion of molecules of the condensed medium under the influence of laser radiation in the Raman spectrum

    Shavkat Otajonov, Shakhlo Allaquliyeva, B. Eshchanov +2

    MaqolaMolecular Spectroscopy and StructureResults in Optics20234 iqtibos
    ABI

  23. Quantum Mechanical Basis for Mulliken Population Analysis

    Ramon Carbó‐Dorca, Patrick Bultinck

    Maqola20042 iqtibos
    ABI

  24. Hydrogen bond interactions of ethyl acetate with methyl Cellosolve: FTIR spectroscopic and dielectric relaxation studies

    A. Mahendraprabu, T. Sangeetha, P.P. Kannan +3

    Maqola20202 iqtibos
    ABI

  25. ATR-IR spectroscopic observation on intermolecular interactions in mixtures of imidazolium-based ionic liquids C n mimTFSA ( n = 2–12) with DMSO

    Bogdan Marekha, Kazuya Sonoda, Takahiro Uchida +3

    Maqola20172 iqtibos
    ABI