Author:
Mattioli Giuseppe,Avaldi Lorenzo,Bolognesi Paola,Bozek John D.,Castrovilli Mattea C.,Chiarinelli Jacopo,Domaracka Alicja,Indrajith Suvasthika,Maclot Sylvain,Milosavljević Aleksandar R.,Nicolafrancesco Chiara,Nicolas Christophe,Rousseau Patrick
Abstract
AbstractThe C, N and O 1s XPS spectra of uracil clusters in the gas phase have been measured. A new bottom-up approach, which relies on computational simulations starting from the crystallographic structure of uracil, has been adopted to interpret the measured spectra. This approach sheds light on the different molecular interactions (H-bond, π-stacking, dispersion interactions) at work in the cluster and provides a good understanding of the observed XPS chemical shifts with respect to the isolated molecule in terms of intramolecular and intermolecular screening occurring after the core–hole ionization. The proposed bottom-up approach, reasonably expensive in terms of computational resources, has been validated by finite-temperature molecular dynamics simulations of clusters composed of up to fifty molecules.
Funder
COST Action Molecular Dynamics in the Gas Phase
Centre National de la Recherche Scientifique
Publisher
Springer Science and Business Media LLC
Cited by
10 articles.
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