Probing Multiple Core−Hole Interactions in the Nitrogen K-Edge of DNA Base Pairs by Multidimensional Attosecond X-ray Spectroscopy. A Simulation Study
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https://figshare.com/articles/dataset/Probing_Multiple_Core_Hole_Interactions_in_the_Nitrogen_K_Edge_of_DNA_Base_Pairs_by_Multidimensional_Attosecond_X_ray_Spectroscopy_A_Simulation_Study/2900302
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资源简介：
Two-dimensional X-ray correlation spectroscopy (2DXCS) signals of the isolated DNA bases and Watson−Crick base pairs which contain multiple absorbing nitrogen atoms are calculated. Core−hole excited states are calculated using density functional theory with the B3LYP functional and 6-311G** basis set. Sum over states calculations of the signals reveal changes in cross-peak intensities between hydrogen-bonded and stacked base pairs. Nucleobase analogues are proposed for investigating base-stacking and hydrogen-bonding interactions.
创建时间：
2016-02-27
