Marcel Swart

Universitat de Girona (UdG)

Experimental Sciences & Mathematics

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 130 papers (cited >3900 times, H-index 32), 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 Seminars. He is Editor of a Wiley-book on "Spin states in Biochemistry and Inorganic Chemistry" (2015), director IQCC, and Chair of a COST Action (CM1305, ECOSTBio). He supervised two PhD theses with Premi Extraordinari, was awarded the Young Scientist Excellence Award 2005, the MGMS Silver Jubilee Prize 2012, was elected for the Young Academy of Europe (2014) and its Board (2016), and elected fellow of RSC (2015).

Research interests

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.

Selected publications

Spin states in biochemistry and inorganic chemistry: Influence on Structure and ReactivitySwart M & Costas M (Eds.), Wiley, 2016,

Swart M & Gruden M 2016, ‘Spinning around in transition-metal chemistry”, Acc. Chem. Res. 49, 2690-2697

– Pirovano P, Farquhar E, Swart M & McDonald AR 2016, ‘Tuning the reactivity of terminal nickel(III)-oxygen adducts for C-H bond activation’, J. Am. Chem. Soc.138, 14362-14370

– Hill EA, Weitz AC, Onderko E, Romero-Rivera A, Guo Y, Swart M, Bominaar EL, Green MT, Hendrich MP, Lacy DC & Borovik AS 2016, ‘Reactivity of an FeIV-Oxo Complex with Protons and Oxidants’, J. Am. Chem. Soc., 138, 13143-13146

– Adhikary J, Chakraborty A, Dasgupta S, Chattopadhyay SK, Kruszynski R, Trzesowska-Kruszynska A, Stepanovic S, Gruden-Pavlovic M, Swart M & Das D 2016, ‘Unique mononuclear MnII complexes of end-off compartmental Schiff base ligand: experimental and theoretical study on their bio-relevant catalytic promiscuity’, Dalton Trans., 2016, 45, 12409-12422.

Selected research activities

  • Author of computational chemistry software (ADF, DRF90, NWChem, QUILD)
  • Supervisor of two new PhD students
  • Member of Editorial Board of Inorg. Chim. ActaJ. Mol. Graph. Model.J. Serb. Chem. Soc.Comp. Chem. Highlights and J. Comp. Meth. Sci. Engin.
  • Organizer Girona Seminar 2016, Summer Training School COST Action CM1305, and online popularity poll for density functionals (DFT2016)
  • Plenary speaker at “Annual Meeting Serbian Chemical Society”, and at “VII Current Trends in Theoretical Chemistry”
  • Invited speaker at “Japan-France-Spain Symposium on Theoretical chemistry of complex systems”, KTH Institute (Stockholm, SE), Center for Biomimetic Systems (Seoul, KR), and BSC Life Sciences (Barcelona)