Modelling novel resonant X-ray spectroscopy for transition metal biological complexes and nano-particles


Here we establish a computational infrastructure to modelcore-level excitations in transition metal molecules, to model Resonant Inelastic X-ray Spectroscopy (RIXS). It provides direct information about the electronic structure and chemical processes involved around the metal centers in transition metal molecules or nano-scopic systems. RIXS allows to unveil molecular properties, and make significant progress in our understanding of important enzymes, such as Photo-System II, a complex involved in photosynthesis, which will be considered in the first part of the project. In the second part we will extend the methodology to iron nano-particles, used in medical imaging.


I Alperovich, et al., J. Am. Chem. Soc., 133, 15786–15794 (2011)


K A. Lomachenko, et al., Phys. Chem. Chem. Phys., 15, 16152—16159 (2013) 

Biological Areas:

Chemical Biology


Molecules, cells and industrial biotechnology