Marcel Swart

Universitat de Girona

Experimental Sciences & Mathematics

Marcel Swart obtained his PhD degree at the University of Groningen under the guidance of Prof. Herman Berendsen, Prof. Gerard Canters and Prof. Jaap Snijders. After postdoctoral stays in Amsterdam, he was appointed ICREA Júnior researcher and in 2009 ICREA Research Professor at the University of Girona. He was elected Fellow of the Young Academy of Europe in 2014, Director of the IQCC institute in 2015, and Fellow of the Royal Society of Chemistry in 2015. He is Founding Member and Vice-President of the QBIC Society, and of the RSEQ-GEQC specialized group on computational chemistry.

He organized the Girona Seminars on Predictive Catalysis (2016, 2018), edited the first textbook on spin states "Spin states in Biochemistry and Inorganic Chemistry" (Wiley), and was Chair of COST Action CM1305 (2014-2018). He participates in evaluation committees (ANEP, FWO, LaCaixa), and is member of editorial boards of scientific journals.


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 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, selectivity, chemical bonding and spectroscopy. For this he developed spin-state consistent density functional (SSB-D, S12g). 

His research on the development of theoretical chemistry tools was awarded the Young Scientist Excellence Award 2005, the 2012 MGMS Silver Jubilee Prize, and a special award by the Serbian Chemical Society in honor of their 120 anniversary for his continuous support for advancing chemical sciences in Serbia.

Selected publications

- K. Rajabimoghadam, Y. Darwish, U. Bashir, D. Pitman, S. Eichelberger, M. Siegler, M. Swart & I. Garcia-Bosch, 'Catalytic Aerobic Oxidation of Alcohols by Copper Complexes Bearing Redox-Active Ligands with Tunable H-bonding Groups', J. Am. Chem. Soc. 2018, 140, 16625-16634.

- J. Chen, A. Draksharapu, D. Angelone, D. Unjaroen, S.K. Padamati, R. Hage, M. Swart, C. Duboc & W.R. Browne, 'H2O2 Oxidation by FeIII-OOH Intermediates and its Impact on Catalytic Efficiency', ACS Catal. 2018, 8, 9665-9674.

- T. Hamlin, M. Swart & F.M. Bickelhaupt, 'Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent', ChemPhysChem 2018, 19, 1315-1330.

- F. Vlahovic, M. Gruden & M. Swart, 'Rotating iron and titanium sandwich complexes', Chem. Eur. J. 2018, 24, 5070-5073.

- M.L. Merlini, G.J.P. Britovsek, M. Swart & P. Belanzoni, 'Understanding the catalase-like activity of a bio-inspired manganese(II) complex with a pentadentate NSNSN ligand framework. A computational insight into the mechanism', ACS Catal. 2018, 8, 2944-2958.

Selected research activities

  • Author of computational chemistry software (ADF, DRF90, NWChem, QUILD)
  • Supervisor of six PhD students
  • Supervised PhD theses by S. Stepanovic (Belgrade) and A. Romero-Rivera (Girona)
  • Member of Editorial Board of Inorg. Chim. ActaJ. Mol. Graph. Model.J. Serb. Chem. Soc.Comp. Chem. Highlights and J. Comp. Meth. Sci. Engin.
  • Member of External Scientific Advisory Board FosterOpenScience Plus
  • Member Higher Education, Research and Culture in European Societies (HERCulES) Group
  • Organizer Girona Seminar on Predictive Catalysis, and online popularity poll for density functionals (DFT2018)
  • Invited speaker at ICQC (Menton, FR), QBIC-IV (Bath, UK), ESPA2018 (Toledo, ES), ICCP10 (Munich, DE), Annual Meeting Academia Europaea-Young Academy of Europe (Barcelona, ES), and "Frontiers in Chemistry" seminar (Padova, IT)