5 items found

Tags: Chemical Sciences not elsewhere classified Molecular Biology ab initio calculations

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  • publication

    Ultrafast Deactivation Channel for Thymine Dimerization

    Intrastrand thymine dimerization is the dominant process leading to DNA photodamage after ultraviolet irradiation. However, the mechanism behind this photoreaction is not well...
  • publication

    Reversible Metal-Semiconductor Transition of ssDNA-Decorated Single-Walled Ca...

    A field effect transistor (FET) measurement of a SWNT shows a transition from a metallic one to a p-type semiconductor after helical wrapping of DNA. Water is found to be...
  • publication

    r37980778c78--b461de678f3c7bf925bb01aa8f65d87b

    The electronic structures and nature of silicon−chalcogen double bonds SiX (X = O, S) with four-coordinate silicon in the unique silanoic silylester 2 and silanoic thioester 3...
  • publication

    Application of Solid-State <sup>35</sup>Cl NMR to the Structural Characteriza...

    Solid-state 35Cl NMR (SSNMR) spectroscopy is shown to be a useful probe of structure and polymorphism in HCl pharmaceuticals, which constitute ca. 50% of known pharmaceutical...
  • publication

    Experimental and Theoretical <i>ab </i><i>I</i><i>nitio</i> Study of the <sup...

    Experimentally and theoretically (ab initio) determined CC spin−spin coupling tensors and 1H and 13C nuclear shielding tensors are reported for ethane (13C2H6), ethene (13C2H4),...