1. Atomistic Simulation Centre, School of Mathematics and Physics, Queen’s University, Belfast BT7 1NN, United Kingdom, University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, United Kingdom, Rechenzentrum Garching (RZG) Computing Centre, Max Planck Institute (MPI), Garching, Germany, and School of Chemistry, University of New South Wales, Sydney 2052, Australia