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)
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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.