Davood Farmanzadeh

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In this paper, the study of melatonin and 60 meta- and ortho-substituted melatonins is presented. The reaction enthalpies related to the hydrogen atom transfer (HAT), single electron transfer - proton transfer (SET-PT) and sequential proton loss electron transfer (SPLET) have been calculated using DFT/B3LYP method in gas-phase and water. Results show that(More)
Structural and electronic responses of the organic molecule di(4-nitro-2-methylenamine phenyl) diazene a candidate molecular switch, as an active device in a nanoelectronic circuit, to the external electric fields with strengths 5 x 10(-4) - 1.8 x 10(-2) a.u. included explicitly in the Hamiltonian are studied using B3LYP/6-31G* method. This study shows that(More)
Structures and dynamics of nine geminal dicationic ionic liquids (DILs) Cn(mim)2X2, where n = 3, 6, and 9 and X = PF6(-), BF4(-), and Br(-), were studied by molecular dynamic simulations (J. Phys. Chem.B2004, 108, 2038-2047). A force field with a minor modification for C3(mim)2 × 2 was adopted for the simulations. Densities, detailed microscopic structures,(More)
An organic molecule, designed in this study, is proposed as a candidate molecular switch and characterized using the B3LYP/6-31G* computational method. Structural and electronic properties of this molecular switch (M) and its singly charged (M+ and M-) species in their lowest and the first higher spin states are calculated and analyzed. Molecular volume and(More)
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