1. Institute of Electronic Structure and Laser, Foundation for Research and Technology - Hellas, P.O. Box 1527, 711 10 Heraklion, Greece, Department of Chemistry, University of Crete, P.O. Box 2208, 71003, Heraklion, Greece, Barcelona Supercomputing Center (BSC), Centro Nacional de Supercomputación & Institució Catalana de Recerca i Estudis Avançats (ICREA), and Department of Environmental Management, Cyprus University of Technology, P.O. Box 50329, 3603 Lemesos, Cyprus