Affiliation: University of Girona
Keywords: Density Functional Theory, polarizable force fields, bioinorganic and organic chemistry, multi-level (QM/MM or QM/QM) approaches, molecular simulations.
Marcel Swart obtained his PhD in Groningen (NL) with a study on copper proteins (2002). He works since 2006 at the IQCC (Univ. Girona), and was promoted to ICREA Research Professor in 2009. He has published over 120 papers (cited >3350 times, H-index 30), formed part of tribunals for Masters and PhD ceremonies, evaluation committees (ANEP), reviewer for >30 journals and science organizations (ANEP, NWO, FWO, SNF, Prace). He received funding from science organizations and companies, organized a CECAM/ESF Workshop (Zaragoza, 2012) and is main organizer of Girona Seminar 2016. He is Editor of a Wiley-book on “Spin states in Biochemistry and Inorganic Chemistry” (2015), Chair of a COST Action (CM1305, ECOSTBio), and Assoc. Editor RSC Advances. He supervised two PhD theses with Premi Extraordinari, was awarded the Young Scientist Excellence Award 2005, the MGMS Silver Jubilee Prize 2012, was selected for the Young Academy of Europe (2014), and elected fellow of RSC (2015).
He works in the field of theoretical (bio)inorganic and supramolecular chemistry, and works on transition-metal complexes, metalloproteins, enzymes, and DNA. The effect of (transition) metal ions on reactivity, selectivity and chemical bonding is one of the main topics in these studies. The development of computational tools for these studies is an important ingredient, to which he has contributed largely both with his own software (QUILD, DRF90) as in contributions in general purpose software (ADF, NWCHEM).