Theoretical Chemistry of Unbound Electrons KU Leuven
T-CUBE aims at the theoretical modeling of chemistry involving the continuum. Traditionally, chemistry has been concerned with electrons that remain bound to the nuclei during a reaction. However, in many settings that deal with X rays or plasma, electrons can enter and leave the system; they are unbound.
Most theoretical approaches for unbound electrons are not applicable to extended systems in complex environments. As a ...