2 papers
physics.chem-ph2019
A Bayesian approach to NMR crystal structure determination
Edgar A. Engel, Andrea Anelli, Albert Hofstetter +3
Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well-suited to determine the structure of molecules and materials in powdered form. Structure determination usually pr…
physics.chem-ph2018
Chemical Shifts in Molecular Solids by Machine Learning
Federico M. Paruzzo, Albert Hofstetter, Félix Musil +3
The calculation of chemical shifts in solids has enabled methods to determine crystal structures in powders. The dependence of chemical shifts on local atomic environments sets the…