27 citations · 50 across the 6 of their papers we have counts for
3 papers · 1 filter
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…
A novel proof of the DFT formula for the interatomic force field of Molecular Dynamics
Silvia Morante, Giancarlo Rossi
We give a novel and simple proof of the DFT expression for the interatomic force field that drives the motion of atoms in classical Molecular Dynamics, based on the observation tha…