André Merbach, Alfredo Pasquarello, Lothar Helm, Eva Jakab Toth, Roberto Car
We determined the structure of the hydrated Cu(II) complex by both neutron diffraction and first-principles molecular dynamics, In contrast with the generally accepted picture, which assumes an octahedrally solvated Cu(II) ion, our experimental and theoret ...
American Association for the Advancement of Science2001