منابع مشابه
Zooming into pi-stacked manifolds of nucleobases: ionized states of dimethylated uracil dimers.
The electronic structure of 1,3-dimethyluracil and its dimer is characterized by ab initio calculations. The methylation eliminates the H-bonded isomers and allows one to focus on the pi-stacked manifold. In the neutral species, methylation increases the binding energy by 3-4 kcal/mol and reduces the lowest ionization energy (IE) by 0.6 eV. Other valence IEs are also red-shifted and the relativ...
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ژورنال
عنوان ژورنال: Journal of Statistical Mechanics: Theory and Experiment
سال: 2015
ISSN: 1742-5468
DOI: 10.1088/1742-5468/2015/01/p01029