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Ionization potential provides a useful quantum mechanical diagnostic for the oxidative potential of a molecule. However, to accurately predict the ionization binding energy spectra for even small biomolecules using relatively simple models is still a challenge in theoretical spectroscopy. In the progress report, recent progresses targeting core and valence binding energy spectroscopy of small bio-molecules, such as amino acids and DNNRNA bases and their fragments, are discussed using density functional theory based models.
Journal of Physics: Conference Series, Vol. 141 (2008)
Copyright © 2008 lOP Publishing. The published version is reproduced in accordance with the copyright policy of the publisher. This an Open Access article which permits the author unrestricted use, distribution, and reproduction for non-commercial purposes, provided the original work is properly cited.
This paper was originally presented at the International Conference on Many Particle Spectroscopy of Atoms, Molecules, Clusters and Surfaces, Paris, France, 30 June-02 July 2008.