1. Irish Centre of High-End Computing & School of Chemistry, University College Dublin, Belfield, Dublin 4, Ireland
2. School
of Chemistry, Trinity Biomedical Sciences, Trinity College Dublin, 152-160 Pearse Street, Dublin 2, Ireland
3. Instituto
de Química Médica, Consejo Superior de Investigaciones Científicas, Juan de la Cierva, 3, E-28006 Madrid, Spain