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67 ta ish

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

  1. Vibrational frequency analysis, FT-IR, DFT and M06-2X studies on tert-Butyl N-(thiophen-2yl)carbamate

    Yusuf Sert, Laci M. Singer, Michael Findlater +2

    Maqola20142 iqtibos
    ABI

  2. Theoretical infrared line shapes of H‐bonds within the strong anharmonic coupling theory and Fermi resonances effects

    Noureddine Issaoui, Najeh Rekik, Brahim Oujia +1

    Maqola20092 iqtibos
    ABI

  3. Anharmonic effects on theoretical IR line shapes of medium strong H(D) bonds

    Noureddine Issaoui, Najeh Rekik, Brahim Oujia +1

    Maqola20082 iqtibos
    ABI

  4. Quantum Mechanical Basis for Mulliken Population Analysis

    Ramon Carbó‐Dorca, Patrick Bultinck

    Maqola20042 iqtibos
    ABI

  5. Spectroscopic investigations and quantum chemical computational study of (E)-4-methoxy-2-[(p-tolylimino)methyl]phenol

    Başak Koşar, Ç. Albayrak

    Maqola20102 iqtibos
    ABI

  6. Chemical potential—a quantity in search of recognition

    Georg Job, F. Herrmann

    Maqola20062 iqtibos
    ABI

  7. Effects of microsolvation on a S<sub>N</sub>2 reaction: indirect atomistic dynamics and weakened suppression of reactivity

    Li Yang, Xu Liu, Jiaxu Zhang +1

    Maqola20172 iqtibos
    ABI

  8. Experimental and theoretical DFT (B3LYP, X3LYP, CAM-B3LYP and M06-2X) study on electronic structure, spectral features, hydrogen bonding and solvent effects of 4-methylthiadiazole-5-carboxylic acid

    Isha Singh, Ali A. El‐Emam, Shilendra K. Pathak +4

    Maqola20192 iqtibos
    ABI

  9. Study of interacting mechanism of amino acid and Alzheimer's drug using vibrational techniques and computational method

    Jyotshna Saikia, Bhargab Borah, Th. Gomti Devi

    Maqola20202 iqtibos
    ABI

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