Bjornsson group: Computational molecular chemistry

This is the research group website of the computational molecular chemistry group of Dr. Ragnar Björnsson in the  COMX team at  LCBM of the CEA in Grenoble, France.

Group was previously located at  The Max Planck Institute for Chemical Energy Conversion and at the Science Institute - University of Iceland.

Research

We study all kinds of molecules, from the smallest diatomics to large metalloproteins by a number of different computational chemistry methods: from molecular mechanics (MM), via semiempirical and density functional theory methods to high-accuracy coupled cluster and multiconfigurational methods. A focus is on spectroscopic properties and reactivity of inorganic complexes, computational molecular catalysis, modelling of the condensed phases by QM/MM methods and a special topic of interest is to gain a fundamental electronic-structure level understanding of complex metalloenzymes such as nitrogenase, hydrogenases and CO dehydrogenases.

Open positions
There are currently 2 open PhD student positions in our research group.

1. We are looking for an interested candidate for a CEA-financed PhD studentship, supervised by Dr. Ragnar Bjornsson on multiscale modelling of N2 fixation in solution.
   Project name: "Predicting new catalysts for fixing dinitrogen"
   The project involves multiscale modelling calculations of metal complexes in solution, understanding  how coupled proton-electron transfer (CPET)  may enable N2 activation and uncover design principles for N2 fixation via molecular catalysts.
   See PhD thesis offer for more information.
   Contact us if you have questions or wish to apply.

2. We are looking for an interested candidate for an ARCANE-financed PhD studentship, jointly supervised by Dr. Ragnar Bjornsson and Dr. Christine Cavazza (LCBM/CEA) on theoretical and experimental bioinorganic chemistry.
   Project name: "Deciphering the reaction mechanism of CODH, a key enzyme in CO/CO2 interconversion"
   The project would involve multiscale modelling (QM/MM, DFT) as well as experimental crystallography of the fascinating metalloenzyme, NiFe CO dehydrogenase.
   See PhD thesis offer for more information and contact us if you have questions.

Contact Ragnar: ragnar.bjornsson(at)cea.fr

October 2019

Albert's paper on the E4 state of FeMoco and dinitrogen binding is accepted in Chemical Science!

September 2019

A joint EXAFS-QM/MM study from the us and Serena DeBeer and coworkers, characterizing the E1 of FeMoco is accepted in Chemical Science!

January 2019

Albert's paper on the mechanisms of substrate reductions in [MoFe3S4] cubanes is accepted in Inorganic Chemistry: