1. School of Chemistry, The University of Sydney, NSW 2006, Australia, PaSCO Graduate School, University of Paderborn, D-33098 Paderborn, Germany, Bremen Center for Computational Materials Science, University of Bremen, D-28359 Germany, School of Molecular and Microbial Biosciences, The University of Sydney, NSW 2006, Australia, and Department of Electronic Engineering, University of Rome “Tor Vergata”, Italy