Double hit in Faraday Discussions!
We congratulate Simone S. Köcher and Christoph Scheurer on landing two publications in Faraday Discussions together with our colleagues from the Fritz-Haber Institute in Berlin.
The first one titled "The EFG Rosetta Stone: Translating between DFT calculations and solid state NMR experiments" presents a comprehensive study on the best practices for integrating first principles simulations in experimental quadrupolar solid-state nuclear magnetic resonance SS-NMR, exploiting the synergies between theory and experiment for achieving the optimal interpretation of both. This is particularly relevant for high performance materials, such as battery electrodes, which exhibit complex SS-NMR spectra due to dynamic effects or amorphous phases.
The second publication titled "Tracking Li atoms in real-time with ultra-fast NMR simulations" presents for the first time a multiscale machine learning approach to jointly simulate atomic structure and dynamics with the corresponding SS-NMR observables. As a use-case, the authors investigate the spin-alignment echo NMR for exploring Li-ion diffusion within the solid state electrolyte material Li3PS4 by calculating quadrupolar frequencies of 7Li.
