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cond-mat.soft2018
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…
cond-mat.soft2018
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…