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 ca. 140 papers (cited ca. 4500 times, H-index 35; Scopus), formed part of tribunals for Masters and PhD ceremonies, evaluation committees (ANEP), reviewer for >30 journals and (inter)national science organizations. He received funding from science organizations and companies, organized a CECAM/ESF Workshop (Zaragoza, 2012) and is the main organizer of Girona Seminars. He is Editor of a Wiley-book on "Spin states in Biochemistry and Inorganic Chemistry" (2015), director IQCC, and Chair of COST Action CM1305 (ECOSTBio). He supervised three PhD theses (two with Premi Extraordinari), was awarded the Young Scientist Excellence Award 2005, MGMS Silver Jubilee Prize 2012, was elected for the Young Academy of Europe (2014) and its Board (2016), 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). One of the main areas where these tools are applied is in the field of transition-metal chemistry, the spin states involved, and the effect this has on reactivity. For this he developed spin-state consistent density functional (SSB-D, S12g).
Key wordsDensity Functional Theory, polarizable force fields, bioinorganic and organic chemistry, multi-level (QM/MM or QM/QM) approaches, molecular simulations.