Marcel Swart

Marcel Swart

Universitat de Girona

Experimental Sciences & Mathematics

Marcel Swart obtained his PhD degree at Univ. 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 Univ. Girona. He was elected Fellow of the Young Academy of Europe (2014-19), Director of the IQCC institute (2015-23), Fellow of the Royal Society of Chemistry (2015), and member of Academia Europaea (2019). 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 in Biochemistry and Inorganic Chemistry" (Wiley), and was Chair of COST Action CM1305 (2014-2018). He participates in evaluation committees (FWO, LaCaixa), is member of editorial board member for 4 scientific journals, and is Editor for Inorg. Chim. Acta.

Research interests

He works in the field of theoretical (bio)inorganic and supramolecular chemistry, and works on transition-metal complexes, metalloproteins, 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 received the Young Scientist Excellence Award (2005), the MGMS Silver Jubilee Prize (2012), and a special award by the Serbian Chemical Society for his continuous support for advancing chemical sciences in Serbia (2017).

Selected publications

- P. Vermeeren, T. Hansen, P. Jansen, M. Swart, T.A. Hamlin, and F.M. Bickelhaupt 2020, "A Unified Framework for Understanding Nucleophilicity and Protophilicity in the SN2/E2 Competition"Chem. Eur. J. 26, 67, 15538 - 15548. [+cover]

- L. D'Amore, L. Belpassi, J.E.M.N. Klein and M. Swart"Spin-Resolved Charge Displacement Analysis as Intuitive Tool for the Evaluation of cPCET and HAT Scenarios"Chem. Commun. 2020, 56, 12146-12149

- M. Swart, "Dealing with spin states in computational organometallic catalysis"Top. Organomet. Chem. 202067, 191-226

- M. Swart, "Bond orders in metalloporphyrins", Theor. Chem. Acc. 2020, 139, 160.

- D. Kass, T. Corona, K. Warm, B. Braun-Cula, U. Kuhlmann, E. Bill, S. Mebs, M. Swart, H. Dau, M. Haumann, P. Hildebrandt, and K. Ray, "Stoichiometric formation of an oxoiron(IV) complex by a soluble methane monooxygenase type activation of O2 at an iron(II)-cyclam centre", J. Am. Chem. Soc. 2020142, 5924-5928

- S. Banerjee, A. Draksharapu, P.M. Crossland, R. Fan, Y. Guo, M. Swart and L. Que, Jr. "Sc3+-promoted O-O bond cleavage of a (μ-1,2-peroxo)diiron(III) species formed from an iron(II) precursor and O2 to generate a complex with an FeIV2(μ-O)2 core", J. Am. Chem. Soc. 2020142, 4285-4297

- A.C. Castro, A. Romero-Rivera, S. Osuna, K.N. Houk and M. Swart "Computational NMR spectra of o-benzyne and stable guests and their hemicarceplexes", Chem. Eur. J. 2020, 26, 2626-2634 [+cover]

- Vlahovic F, Gruden M, Stepanovic S, Swart M,  "Density functional approximations for consistent spin and oxidation states of oxoiron complexes", Int. J. Quant. Chem., 2020, 120, e26121 [+cover]

Selected research activities

In 2020 he supervised one PhD defense; obtained five BSC-RES supercomputer grants; was invited speaker at Gordon Conference, Univ. Sheffield, Univ. Oxford, and two postponed conferences (2021/2024); was subject chair for #InorgChem at #RSCPoster Twitter conference; supervised one TFG thesis and is currently supervising four TFG students.