Marie Sklodowska - Curie Actions Individual Fellowships (IF)

Brief description of the institution:

The University of Girona (UdG) is located in the city of Girona and is part of the Catalan public university system since 1992. The UdG, deeply rooted in Catalonia and the Catalan culture, is one of the primary economic and cultural motors of the region. At the same time, it pursues a vocation of universality and openness to all traditions and cultures.

UdG is a public institution devoted to excellence in teaching and research and to participating in the progress and development of society through the creation, transmission, dissemination and criticism of knowledge related to the sciences, technology, the humanities, the social sciences and the arts.

In the last 10 years, the UdG has participated in more than 160 European Projects, including in the IQCC institute 6 ERC projects, 1 COST Action, 3 MSCA fellowships, and 1 MSCA ITN project.

Research Group:

Prof. Swart works in the field of theoretical (bio)inorganic chemistry with a focus on catalysis, spin states and spectroscopy. He develops the research tools for transition-metal chemistry including spin-state consistent density functionals (SSB-D, S12g), and improved geometry optimization/transition-state search techniques within his QUILD program.

Through detailed chemical bonding analyses he provides insights into the origins for the fascinating properties observed for high-valent metal species. He has an extensive network of collaborations with experimental groups (Browne, Garcia-Bosch, Grobert, Gruden, McDonald, McKenzie, Que, Ray, Sarkar), form which the project will benefit.

Main research lines of interest:

It has long been recognized that metal spin states play a central role in the reactivity of important biomolecules and in inorganic chemistry catalysis. Molecules with different numbers of unpaired electrons, hence with different spin states, have distinct geometric structures, energetic properties and reactivity. Elucidating the role and effect of different spin states on the properties of a system is presently one of the most challenging endeavors both from an experimental and theoretical point-of-view. This is in particular true for reaction mechanisms where the spin-state and/or oxidation state of a metal can change during the reaction.

Within the Swart group we are focusing on how the spin state and oxidation state influences the reactivity and spectroscopy of transition-metal complexes. A variety of interesting topics are studied such as antioxidant biomimetic complexes for catalase activity, oxidation reactions of (high-valent) metal-oxo species, and what is the role on these of Lewis acids.

Accurate descriptions of the energy surfaces and how these are determined by the spin and oxidation states, need accurate descriptions of the spin-state energies. Within our group we have studied this extensively through newly constructed density functionals (e.g. S12g). This leads to well-defined and accurate descriptions of both the geometric and electronic structure of transition-metal complexes, based on either manganese, cobalt, iron, copper or nickel. Much of our work is highlighted in an Accounts of Chemical Research (www.dx.doi.org/10.1021/acs.accounts.6b00271), and in the recently published Wiley book on “Spin states in Biochemistry and inorganic chemistry: Influence on Structure and Reactivity” (www.dx.doi.org/10.1002/9781118898277).

If you are interested please send your CV and letter of interest to: marcel.swart@udg.edu before July 1, 2019.