1. Irish Centre of High-End Computing Grand Canal Quay Dublin 2 Ireland
2. School of ChemistryUniversity College Dublin Belfield Dublin 4 Ireland
3. School of Chemistry, Trinity Biomedical Sciences InstituteTrinity College Dublin 152–160 Pearse St. Dublin 2 Ireland
4. Instituto de Química Médica, CSIC Juan de la Cierva, 3 E-28006 Madrid Spain