Simone graduated in Chemistry at the Technical University Munich (2013) and obtained a PhD from RWTH Aachen University in 2019 for her research in simulation of static and dynamic magnetic resonance parameters in battery materials and medical applications. She joined Prof. Sanvito’s group in October 2019 starting on a computational screening project for the discovery of new magnetic materials. In addition to first principles calculations of magnetic properties, the project is supposed to combine machine learning, force fields, and molecular dynamics methods to provide an efficient infrastructure for high-throughput screening of materials.
The theoretical simulation approach, identifying promising novel materials with specific target properties, is expected to direct experimental research into new and successful lines of study, hence facilitating the materials development process.
S. S. Köcher, P. P. M. Schleker, M. F. Graf, R.-A. Eichel, K. Reuter, J. Granwehr, Ch. Scheurer (2018). Chemical shift reference scale for Li solid state NMR derived by firstprinciples DFT calculations, J. Magn. Reson. 297, 33. (doi: 10.1016/j.jmr.2018.10.003)
S. S. Köcher, S. Düwel, Ch. Hundshammer, S. J. Glaser, F. Schilling, J. Granwehr, Ch. Scheurer (2018). Ab Initio Simulation of pH-Sensitive Biomarkers in Magnetic Resonance Imaging, J. Phys. Chem. A 122, 7983. (doi: 10.1021/acs.jpca.8b04665)
S. S. Köcher, T. Heydenreich, Y. Zhang, G. N. M. Reddy, S. Caldarelli, H. Yuan, and S. J. Glaser (2016). Time-optimal excitation of maximum quantum coherence: Physical limits and pulse sequences, J. Chem. Phys. 144, 164103. (doi: 10.1063/1.4945781)