International Journal of Computational and Theoretical Chemistry

Volume 2, Issue 4, July 2014

  • Computation of Electronic Proprieties of the DNA and RNA Bases

    Mariana Virginia Popa

    Issue: Volume 2, Issue 4, July 2014
    Pages: 26-40
    Received: 1 October 2014
    Accepted: 13 October 2014
    Published: 20 October 2014
    Abstract: In this paper the authors report the optimizations of the DNA and RNA bases (adenine, cytosine, thymine, guanine and uracil) for to determine the electronic proprieties and are employed the LSDA/6-31++G, PBE/6-31++G, PBE/LANL2DZ and PBE/SDD levels of theory both in gas phase and in the presence of the solvent water with the actual implementation of... Show More