Simone Köcher studied chemistry at the Technical University Munich with a focus on theoretical chemistry and magnetic resonance. She conducted her PhD at IEK-9 Forschungszentrum Jülich and RWTH Aachen with Prof. Josef Granwehr in cooperation with Prof. Karsten Reuter at TU Munich simulating lithium ion battery materials and computing their spectroscopic as well as dynamic properties. After a PostDoc at TU Munich working on parallel eigensolvers (ELPA) and their implementation in electronic structure codes in collaboration with the Max Planck Computing and Data Facility (MPCDF), she joint Prof. Stefano Sanvito at Trinity College Dublin to study magnetic materials with first principles as well as machine learning methods. In 2022, she returned to the IEK-9, now IET-1, to head the new department of Theoretical Electrochemistry and Data Science working on first principles simulations of material properties, theoretical spectroscopy including quantum optimal control, and digital image processing.