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.
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