International Journal of Computational and Theoretical Chemistry

Special Issue

DNA and RNA in Computational Chemistry

  • Submission Deadline: 30 October 2015
  • Status: Submission Closed
  • Lead Guest Editor: Mariana Virginia Popa
About This Special Issue
The importance end preoccupation in the field of the biochemistry and theoretical chemical-physics is to know the active centre in the ADN and RNA chain. On the other hand, the interaction of the metals with the ADN and RNA bases has been the subject of numerous publications. The ab initio calculations as the properties such the electron affinities (EAs) and ionization potentials (IPs) have been presented en meany works with different levels of theory and are reported experimental data. As the DNA bases is very popular benchmark molecules the papers mentioned the bond length and angles, vibrational frequencies. In the literature has written many papers where mention the influence of the charge, the HOMO and LUMO energies, the hardness, Fukui Functions condensate, and electronegativity for the better understand of the reactivity of the molecule in gas phase and different solvents.

Aims and Scope:
1. DNA and RNA structure
2. Electron Affinities
3. Ionization Potentials
4. Vibrational frequencies
5. HOMO and LUMO energies
6. Fukui Functions condensate
7. Hardness
8. Electronegativity
Lead Guest Editor
  • Mariana Virginia Popa

    Electronic and Telecomunication, Autonomous University of the Hidalgo State, Pachuca, Mexico

Guest Editors
  • Francisco Miguel Castro Martinez

    Faculty Of Chemistry, Theoretical Chemistry,Nationalautonomous University Of Mexico, Mexico City, Mexico

  • Ana María Martínez Vázquez

    Institute of Materials Investigation, Theoretical Chemistry, Autonomous National University of Mexico, Mexico, Mexico