Marcel Swart

Universitat de Girona

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 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).


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. For this he developed spin-state consistent density functional (SSB-D, S12g).

Selected publications

- Monte Pérez I, Engelmann X, Lee Y-M, Yoo M, Elumalai K, Farquhar ER, Bill E, England J, Nam W, Swart M & Ray K 2017, 'A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3O Macrocylic Ligand', Angew. Chem. Int. Ed., 56, 14384-14388 [+frontispiece]

- Padamati SK, Angelone D, Draksharapu A, Primi G, Martin DJ, Tromp M,Swart M & Browne WR 2017, 'Transient Formation and Reactivity of a High Valent Nickel(IV) Oxido Complex', J. Am. Chem. Soc., 139, 8718-8724.

- Stepanovic S, Angelone D, Gruden M &Swart M 2017, 'The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2', Org. Biomol. Chem., 15, 37, 7860 - 7868.

- Castro AC, Swart M & Fonseca Guerra C 2017, 'Influence of Substituents and Environment on NMR Shielding Constants of Supramolecular Complexes based on A-T and A-U Base Pairs', Phys. Chem. Chem. Phys., 19, 13496-13502.

- Unjaroen D, Swart M & Browne WR 2017, 'Electrochemical Polymerization of Iron(III) Polypyridyl Complexes through C-C Coupling of Redox Non-Innocent Phenolato Ligands', Inorg. Chem., 56, 470-479.

Selected research activities

  • Author of computational chemistry software (ADF, DRF90, NWChem, QUILD)
  • Supervisor of six PhD students, two postdocs
  • Member of Editorial Board of Inorg. Chim. Acta, J. Mol. Graph. Model., J. Serb. Chem. Soc., Comp. Chem. Highlights and J. Comp. Meth. Sci. Engin.
  • Award for best paper at University Belgrade
  • Special award by Serbian Chemical Society
  • Organizer Symposium Progress in Theoretical Chemistry (Bienal RSEQ), and online popularity poll for density functionals (DFT2017)
  • Plenary speaker at PAC Symposium (Utrecht, NL)
  • Keynote speaker at "NCCC Conference" (Noordwijkerhout, NL) and "FemEx 2017: Promoting female excellence in theoretical and computational chemistry" (Putten, NL)
  • Invited speaker at WATOC (München, DE), DFT-2017 (Lyon, FR), "Missions of universities over time" (Stockholm, SE), and Bickelhaupt lab (Amsterdam, NL)
  • Member of five PhD committees (ES, IT, NL)