Kavli Affiliate: Jeffrey B. Neaton | First 5 Authors: Guy Ohad, Michal Hartstein, Tim Gould, Jeffrey B. Neaton, Leeor Kronik | Summary: The ionization potential of molecular chains is well-known to be a tunable nano-scale property that exhibits clear quantum confinement effects. State-of-the-art methods can accurately predict the ionization potential in the small molecule limit […]
Continue.. Non-empirical prediction of the length-dependent ionization potential in molecular chains