22/04/2020
Marie Skłodowska-Curie Actions

Call for EoI MSCA-IF 2020: COMPUTATIONAL CHEMISTRY AND CATALYSIS

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  • OFFER DEADLINE
    01/06/2020 17:00 - Europe/Brussels
  • EU RESEARCH FRAMEWORK PROGRAMME
    H2020 / Marie Skłodowska-Curie Actions
  • LOCATION
    Spain, Girona
  • ORGANISATION/COMPANY
    Universitat de Girona
  • DEPARTMENT
    Institute of Computational Chemistry and Catalysis (IQCC)
  • LABORATORY
    NA

Brief description of the Institution

The University of Girona (UdG) is located in 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. The 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: 7 ERC projects, 1 HFSP project, 1 FETOpen project, 1 COST Action, 5 MSCA incoming fellowships, 4 MSCA Career Integration Grants, and 1 MSCA ITN project.

 

Brief description of the Centre/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, working on S20g), and improved geometry optimization / transition-state searches (QUILD, ADF and NWChem). 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, Costas, Garcia-Bosch, Grobert, Gruden, McDonald, McKenzie, Que, Ray, Sarkar), from which the MSCA fellow will benefit.

Prof. Swart[1] supervised more than 15 postdocs and 30 PhD, Master, undergraduate, and summer students, frequently act as external PhD examiner and forms part of the evaluation panels for PhD/postdoc fellowships. .

[1] h 45, >8000 citations, GScholar

 

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, 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), in the recently published Wiley book on “Spin states in Biochemistry and inorganic chemistry” (www.dx.doi.org/10.1002/9781118898277), in top journals (JACS, Angewandte, ACS Catalysis, etc.), and on journal covers.

 

Suggested Panel

  • Chemistry (CHE)

 

Eligibility criteria

At the deadline for the submission of the proposals (09/09/2020), the candidate should have:

  • Shall be in possession of a doctoral degree or 4 years of full-time equivalent experience
  • Must comply with the Mobility rules – different, depending on the chosen MSCA type (please see call eligibility rules)
  • Shall have experience in computational chemistry with affinity for transition-metal complexes, enzymes and/or nano-clusters

 

How to apply

Expressions of interest should be sent to Prof. Marcel Swart (marcel.swart@udg.edu) no later than 01 June 2020. Candidates please submit:

  • CV
  • Letter of intent
  • ORCID and/or ScopusID and/or ResearchID

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