313 citations · 656 across the 4 of their papers we have counts for
3 papers · 1 filter
Graph Convolutional Neural Networks for (QM)ML/MM Molecular Dynamics Simulations
Albert Hofstetter, Lennard Böselt, Sereina Riniker
To accurately study chemical reactions in the condensed phase or within enzymes, both a quantum-mechanical description and sufficient configurational sampling is required to reach…
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…
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…