4 papers
A first-principle calculation of the XANES spectrum of Cu in water
Giovanni La Penna, Velia Minicozzi, Silvia Morante +2
The progress in high performance computing we are witnessing today offers the possibility of accurate electron density calculations of systems in realistic physico-chemical conditi…
Multi-scale theoretical approach to X-ray absorption spectra in disordered systems: an application to the study of Zn(II) in water
Francesco Stellato, Matteo Calandra, Francesco D'Acapito +4
We develop a multi-scale theoretical approach aimed at calculating from first principles X-ray absorption spectra of liquid solutions and disordered systems. We test the method by…
Design study of a photon beamline for a soft X-ray FEL driven by high gradient acceleration at EuPRAXIA@SPARC_LAB
Fabio Villa, Alessandro Cianchi, Marcello Coreno +5
We are proposing a facility based on high gradient acceleration via x-band RF structures and plasma acceleration. We plan to reach an electron energy of the order of 1 GeV, suitabl…
Ab initio simulations of Cu binding sites in the N-terminal region of PrP
S. Furlan, G. La Penna, F. Guerrieri +2
The prion protein (PrP) binds Cu2+ ions in the octarepeat domain of the N-terminal tail up to full occupancy at pH=7.4. Recent experiments show that the HGGG octarepeat subdomain i…