11 items found

Tags: Molecular Biology ab initio calculations

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  • dataset

    Comparative Chemical Kinetic Analysis and Skeletal Mechanism Generation for S...

    Emission of nitrogen oxides (NOx) are one of the major environmental concerns arising from the combustion of syngas. Strategies to reduce emission and improve the efficiency of...
  • dataset

    r37980778c78--bd278485a0f662186f187e08a6a4a498

    A homoleptic gadolinium­(III) complex with the smallest helicene-type ligand, 1,10-phenanthroline-N,N′-dioxide (phendo) [Gd­(phendo)4]­(NO3)3·xMeOH (phendo =...
  • dataset

    r37980778c78--a8bbd085766a1b4855477325e4615d80

    Emission of nitrogen oxides (NOx) are one of the major environmental concerns arising from the combustion of syngas. Strategies to reduce emission and improve the efficiency of...
  • 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

    Probing Biotransformation Relationships among Pyridoacridines by Focusing on ...

    The presence of the MeO-5 in the structure 5-methoxyamphimidine (5) is unusual in the light of a recent analysis of the relationships among sponge- and tunicate-derived...
  • 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

    The Unusual Bifunctional Catalysis of Epimerization and Desaturation by Carba...

    High-level ab initio calculations have been used to study the mechanism for the conversion of (3S,5S)-carbapenam to the biologically active β-lactam antibiotic, (5R)-carbapenem,...
  • 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

    r37980778c78--5dc39d5f21714572fdfc5f90b85b69c5

    Novel seven-membered nucleoside phostones were prepared by the reaction of chlorodiethyl phosphite with 3‘,5‘-acetals or ketals derived from xylo-dT. A mechanism for the ring...
  • 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),...